(E)-4,4-difluoro-8-morpholin-4-yl-N-[4-[(2-phenylmethoxy-1H-indol-5-yl)amino]pyrido[3,4-d]pyrimidin-6-yl]oct-2-enamide;(E)-8-morpholin-4-yl-4-oxo-N-[4-[(2-phenylmethoxy-1H-indol-5-yl)amino]pyrido[3,4-d]pyrimidin-6-yl]oct-2-enamide;3-morpholin-4-ylpropyl (E)-4-oxo-4-[[4-[(2-phenylmethoxy-1H-indol-5-yl)amino]pyrido[3,4-d]pyrimidin-6-yl]amino]but-2-enoate

C101H103F2N21O12 — CID 160520703

IUPAC(E)-4,4-difluoro-8-morpholin-4-yl-N-[4-[(2-phenylmethoxy-1H-indol-5-yl)amino]pyrido[3,4-d]pyrimidin-6-yl]oct-2-enamide;(E)-8-morpholin-4-yl-4-oxo-N-[4-[(2-phenylmethoxy-1H-indol-5-yl)amino]pyrido[3,4-d]pyrimidin-6-yl]oct-2-enamide;3-morpholin-4-ylpropyl (E)-4-oxo-4-[[4-[(2-phenylmethoxy-1H-indol-5-yl)amino]pyrido[3,4-d]pyrimidin-6-yl]amino]but-2-enoate
SMILESO=C(/C=C/C(=O)Nc1cc2c(Nc3ccc4[nH]c(OCc5ccccc5)cc4c3)ncnc2cn1)CCCCN1CCOCC1.O=C(/C=C/C(=O)OCCCN1CCOCC1)Nc1cc2c(Nc3ccc4[nH]c(OCc5ccccc5)cc4c3)ncnc2cn1.O=C(/C=C/C(F)(F)CCCCN1CCOCC1)Nc1cc2c(Nc3ccc4[nH]c(OCc5ccccc5)cc4c3)ncnc2cn1
InChIInChI=1S/C34H35F2N7O3.C34H35N7O4.C33H33N7O5/c35-34(36,11-4-5-13-43-14-16-45-17-15-43)12-10-31(44)42-30-20-27-29(21-37-30)38-23-39-33(27)40-26-8-9-28-25(18-26)19-32(41-28)46-22-24-6-2-1-3-7-24;42-27(8-4-5-13-41-14-16-44-17-15-41)10-12-32(43)40-31-20-28-30(21-35-31)36-23-37-34(28)38-26-9-11-29-25(18-26)19-33(39-29)45-22-24-6-2-1-3-7-24;41-30(9-10-32(42)44-14-4-11-40-12-15-43-16-13-40)39-29-19-26-28(20-34-29)35-22-36-33(26)37-25-7-8-27-24(17-25)18-31(38-27)45-21-23-5-2-1-3-6-23/h1-3,6-10,12,18-21,23,41H,4-5,11,13-17,22H2,(H,37,42,44)(H,38,39,40);1-3,6-7,9-12,18-21,23,39H,4-5,8,13-17,22H2,(H,35,40,43)(H,36,37,38);1-3,5-10,17-20,22,38H,4,11-16,21H2,(H,34,39,41)(H,35,36,37)/b2*12-10+;10-9+
InChIKeyQUFRDMNQATVSDK-WHTSPCRVSA-N
MW1841.07 g/mol
LogP16.45
Rot. Bonds38

About (E)-4,4-difluoro-8-morpholin-4-yl-N-[4-[(2-phenylmethoxy-1H-indol-5-yl)amino]pyrido[3,4-d]pyrimidin-6-yl]oct-2-enamide;(E)-8-morpholin-4-yl-4-oxo-N-[4-[(2-phenylmethoxy-1H-indol-5-yl)amino]pyrido[3,4-d]pyrimidin-6-yl]oct-2-enamide;3-morpholin-4-ylpropyl (E)-4-oxo-4-[[4-[(2-phenylmethoxy-1H-indol-5-yl)amino]pyrido[3,4-d]pyrimidin-6-yl]amino]but-2-enoate

(E)-4,4-difluoro-8-morpholin-4-yl-N-[4-[(2-phenylmethoxy-1H-indol-5-yl)amino]pyrido[3,4-d]pyrimidin-6-yl]oct-2-enamide;(E)-8-morpholin-4-yl-4-oxo-N-[4-[(2-phenylmethoxy-1H-indol-5-yl)amino]pyrido[3,4-d]pyrimidin-6-yl]oct-2-enamide;3-morpholin-4-ylpropyl (E)-4-oxo-4-[[4-[(2-phenylmethoxy-1H-indol-5-yl)amino]pyrido[3,4-d]pyrimidin-6-yl]amino]but-2-enoate (PubChem CID 160520703) has the molecular formula C101H103F2N21O12 and a molecular weight of 1841.07 g/mol. Its IUPAC name is (E)-4,4-difluoro-8-morpholin-4-yl-N-[4-[(2-phenylmethoxy-1H-indol-5-yl)amino]pyrido[3,4-d]pyrimidin-6-yl]oct-2-enamide;(E)-8-morpholin-4-yl-4-oxo-N-[4-[(2-phenylmethoxy-1H-indol-5-yl)amino]pyrido[3,4-d]pyrimidin-6-yl]oct-2-enamide;3-morpholin-4-ylpropyl (E)-4-oxo-4-[[4-[(2-phenylmethoxy-1H-indol-5-yl)amino]pyrido[3,4-d]pyrimidin-6-yl]amino]but-2-enoate.

Molecular Properties

Compound Name(E)-4,4-difluoro-8-morpholin-4-yl-N-[4-[(2-phenylmethoxy-1H-indol-5-yl)amino]pyrido[3,4-d]pyrimidin-6-yl]oct-2-enamide;(E)-8-morpholin-4-yl-4-oxo-N-[4-[(2-phenylmethoxy-1H-indol-5-yl)amino]pyrido[3,4-d]pyrimidin-6-yl]oct-2-enamide;3-morpholin-4-ylpropyl (E)-4-oxo-4-[[4-[(2-phenylmethoxy-1H-indol-5-yl)amino]pyrido[3,4-d]pyrimidin-6-yl]amino]but-2-enoate
PubChem CID160520703
Molecular FormulaC101H103F2N21O12
Molecular Weight1841.07 g/mol
Exact Mass1839.81
IUPAC Name(E)-4,4-difluoro-8-morpholin-4-yl-N-[4-[(2-phenylmethoxy-1H-indol-5-yl)amino]pyrido[3,4-d]pyrimidin-6-yl]oct-2-enamide;(E)-8-morpholin-4-yl-4-oxo-N-[4-[(2-phenylmethoxy-1H-indol-5-yl)amino]pyrido[3,4-d]pyrimidin-6-yl]oct-2-enamide;3-morpholin-4-ylpropyl (E)-4-oxo-4-[[4-[(2-phenylmethoxy-1H-indol-5-yl)amino]pyrido[3,4-d]pyrimidin-6-yl]amino]but-2-enoate
SMILESO=C(/C=C/C(=O)Nc1cc2c(Nc3ccc4[nH]c(OCc5ccccc5)cc4c3)ncnc2cn1)CCCCN1CCOCC1.O=C(/C=C/C(=O)OCCCN1CCOCC1)Nc1cc2c(Nc3ccc4[nH]c(OCc5ccccc5)cc4c3)ncnc2cn1.O=C(/C=C/C(F)(F)CCCCN1CCOCC1)Nc1cc2c(Nc3ccc4[nH]c(OCc5ccccc5)cc4c3)ncnc2cn1
InChIInChI=1S/C34H35F2N7O3.C34H35N7O4.C33H33N7O5/c35-34(36,11-4-5-13-43-14-16-45-17-15-43)12-10-31(44)42-30-20-27-29(21-37-30)38-23-39-33(27)40-26-8-9-28-25(18-26)19-32(41-28)46-22-24-6-2-1-3-7-24;42-27(8-4-5-13-41-14-16-44-17-15-41)10-12-32(43)40-31-20-28-30(21-35-31)36-23-37-34(28)38-26-9-11-29-25(18-26)19-33(39-29)45-22-24-6-2-1-3-7-24;41-30(9-10-32(42)44-14-4-11-40-12-15-43-16-13-40)39-29-19-26-28(20-34-29)35-22-36-33(26)37-25-7-8-27-24(17-25)18-31(38-27)45-21-23-5-2-1-3-6-23/h1-3,6-10,12,18-21,23,41H,4-5,11,13-17,22H2,(H,37,42,44)(H,38,39,40);1-3,6-7,9-12,18-21,23,39H,4-5,8,13-17,22H2,(H,35,40,43)(H,36,37,38);1-3,5-10,17-20,22,38H,4,11-16,21H2,(H,34,39,41)(H,35,36,37)/b2*12-10+;10-9+
InChIKeyQUFRDMNQATVSDK-WHTSPCRVSA-N
XLogP16.45
TPSA395.24 Ų
H-Bond Donors9
H-Bond Acceptors27
Rotatable Bonds38
Heavy Atoms136
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001841.07
LogP ≤ 516.45
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-4,4-difluoro-8-morpholin-4-yl-N-[4-[(2-phenylmethoxy-1H-indol-5-yl)amino]pyrido[3,4-d]pyrimidin-6-yl]oct-2-enamide;(E)-8-morpholin-4-yl-4-oxo-N-[4-[(2-phenylmethoxy-1H-indol-5-yl)amino]pyrido[3,4-d]pyrimidin-6-yl]oct-2-enamide;3-morpholin-4-ylpropyl (E)-4-oxo-4-[[4-[(2-phenylmethoxy-1H-indol-5-yl)amino]pyrido[3,4-d]pyrimidin-6-yl]amino]but-2-enoate with MolForge

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Launch Full Analysis

Related Compounds

(E)-4,4-difluoro-8-morpholin-4-yl-N-[4-[(2-phenylmethoxy-1H-indol-5-yl)amino]pyrido[3,4-d]pyrimidin-6-yl]oct-2-enamide
CID 118243474
4,4-difluoro-8-morpholin-4-yl-N-[4-[(2-phenylmethoxy-1H-indol-5-yl)amino]pyrido[3,4-d]pyrimidin-6-yl]oct-2-enamide
CID 123851430
(E)-4,4-difluoro-8-morpholin-4-yl-N-[4-[(2-phenylmethoxy-1H-indol-5-yl)amino]pyrido[3,4-d]pyrimidin-6-yl]oct-2-enamide;(E)-N-(3-morpholin-4-ylpropyl)-N'-[4-[(2-phenylmethoxy-1H-indol-5-yl)amino]pyrido[3,4-d]pyrimidin-6-yl]but-2-enediamide
CID 144691081
1-[(3S)-3-[4-[[4-methyl-6-[6-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]oxy-4-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrido[3,2-d]pyrimidin-8-yl]-2-pyridinyl]amino]pyrido[3,2-d]pyrimidin-6-yl]oxypyrrolidin-1-yl]prop-2-en-1-one
CID 156532238
acetic acid;(E)-3-(6-tert-butyl-3-pyridinyl)-N-quinolin-7-ylprop-2-enamide;(E)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-(4-methylpiperazin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide;(E)-3-[2-(4-hydroxypiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]-N-(1H-pyrrolo[2,3-b]pyridin-5-yl)prop-2-enamide;(E)-3-[2-(4-hydroxypiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]-N-quinolin-3-ylprop-2-enamide;(E)-N-(1H-indol-5-yl)-3-[2-(4-methylpiperazin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide;(E)-N-(1H-indol-5-yl)-3-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide
CID 159344425
(E)-4,4-difluoro-8-morpholin-4-yl-N-[4-[(2-phenylmethoxy-1H-indol-5-yl)amino]pyrido[3,4-d]pyrimidin-6-yl]oct-2-enamide;methane;(E)-8-morpholin-4-yl-4-oxo-N-[4-[(2-phenylmethoxy-1H-indol-5-yl)amino]pyrido[3,4-d]pyrimidin-6-yl]oct-2-enamide;3-morpholin-4-ylpropyl (E)-4-oxo-4-[[4-[(2-phenylmethoxy-1H-indol-5-yl)amino]pyrido[3,4-d]pyrimidin-6-yl]amino]but-2-enoate
CID 159372656
6-(2-aminopyrimidin-5-yl)-N-(4-methoxyphenyl)-2-morpholin-4-ylpyrimidin-4-amine;6-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-N-pyridin-4-ylpyrimidin-4-amine;N-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpyrimidin-4-yl]quinolin-6-amine;6-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-N-[3-(trifluoromethyl)-4-pyridinyl]pyrimidin-4-amine;cyclopentyl 4-[6-(2-amino-6-oxo-1H-pyrimidin-5-yl)-2-morpholin-4-ylpyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 159931529
[5-[[4-[4-(3,3-difluorobutan-2-yloxy)-2-pyridinyl]pyrimidin-2-yl]amino]-1H-indol-2-yl]-(4-methylpiperazin-1-yl)methanone;[5-[[4-[4-(4,4-difluoropentoxy)-2-pyridinyl]pyrimidin-2-yl]amino]-1H-indol-2-yl]-(4-methylpiperazin-1-yl)methanone;[5-[[4-[4-[[3-(2-methoxyethyl)imidazol-4-yl]methoxy]-2-pyridinyl]pyrimidin-2-yl]amino]-1H-indol-2-yl]-(4-methylpiperazin-1-yl)methanone
CID 160935584
(E)-4,4-difluoro-8-morpholin-4-yl-N-[4-[(2-phenylmethoxy-3H-benzimidazol-5-yl)amino]pyrido[3,4-d]pyrimidin-6-yl]oct-2-enamide;(4-methoxyphenyl) 2-[(5,7-dimethyl-1H-imidazo[4,5-b]pyridin-2-yl)oxy]acetate
CID 160980764
(E)-N-(3-morpholin-4-ylpropyl)-N'-[4-[(2-phenylmethoxy-1H-indol-5-yl)amino]pyrido[3,4-d]pyrimidin-6-yl]but-2-enediamide
CID 22122434
3-morpholin-4-ylpropyl (E)-4-oxo-4-[[4-[(2-phenylmethoxy-1H-indol-5-yl)amino]pyrido[3,4-d]pyrimidin-6-yl]amino]but-2-enoate
CID 22122517
3-morpholin-4-ylpropyl 4-oxo-4-[[4-[(2-phenylmethoxy-1H-indol-5-yl)amino]pyrido[3,4-d]pyrimidin-6-yl]amino]but-2-enoate
CID 53796528

Frequently Asked Questions

What is the IUPAC name of (E)-4,4-difluoro-8-morpholin-4-yl-N-[4-[(2-phenylmethoxy-1H-indol-5-yl)amino]pyrido[3,4-d]pyrimidin-6-yl]oct-2-enamide;(E)-8-morpholin-4-yl-4-oxo-N-[4-[(2-phenylmethoxy-1H-indol-5-yl)amino]pyrido[3,4-d]pyrimidin-6-yl]oct-2-enamide;3-morpholin-4-ylpropyl (E)-4-oxo-4-[[4-[(2-phenylmethoxy-1H-indol-5-yl)amino]pyrido[3,4-d]pyrimidin-6-yl]amino]but-2-enoate?
The IUPAC name of (E)-4,4-difluoro-8-morpholin-4-yl-N-[4-[(2-phenylmethoxy-1H-indol-5-yl)amino]pyrido[3,4-d]pyrimidin-6-yl]oct-2-enamide;(E)-8-morpholin-4-yl-4-oxo-N-[4-[(2-phenylmethoxy-1H-indol-5-yl)amino]pyrido[3,4-d]pyrimidin-6-yl]oct-2-enamide;3-morpholin-4-ylpropyl (E)-4-oxo-4-[[4-[(2-phenylmethoxy-1H-indol-5-yl)amino]pyrido[3,4-d]pyrimidin-6-yl]amino]but-2-enoate (CID 160520703) is (E)-4,4-difluoro-8-morpholin-4-yl-N-[4-[(2-phenylmethoxy-1H-indol-5-yl)amino]pyrido[3,4-d]pyrimidin-6-yl]oct-2-enamide;(E)-8-morpholin-4-yl-4-oxo-N-[4-[(2-phenylmethoxy-1H-indol-5-yl)amino]pyrido[3,4-d]pyrimidin-6-yl]oct-2-enamide;3-morpholin-4-ylpropyl (E)-4-oxo-4-[[4-[(2-phenylmethoxy-1H-indol-5-yl)amino]pyrido[3,4-d]pyrimidin-6-yl]amino]but-2-enoate.
What is the SMILES notation for (E)-4,4-difluoro-8-morpholin-4-yl-N-[4-[(2-phenylmethoxy-1H-indol-5-yl)amino]pyrido[3,4-d]pyrimidin-6-yl]oct-2-enamide;(E)-8-morpholin-4-yl-4-oxo-N-[4-[(2-phenylmethoxy-1H-indol-5-yl)amino]pyrido[3,4-d]pyrimidin-6-yl]oct-2-enamide;3-morpholin-4-ylpropyl (E)-4-oxo-4-[[4-[(2-phenylmethoxy-1H-indol-5-yl)amino]pyrido[3,4-d]pyrimidin-6-yl]amino]but-2-enoate?
The canonical SMILES for (E)-4,4-difluoro-8-morpholin-4-yl-N-[4-[(2-phenylmethoxy-1H-indol-5-yl)amino]pyrido[3,4-d]pyrimidin-6-yl]oct-2-enamide;(E)-8-morpholin-4-yl-4-oxo-N-[4-[(2-phenylmethoxy-1H-indol-5-yl)amino]pyrido[3,4-d]pyrimidin-6-yl]oct-2-enamide;3-morpholin-4-ylpropyl (E)-4-oxo-4-[[4-[(2-phenylmethoxy-1H-indol-5-yl)amino]pyrido[3,4-d]pyrimidin-6-yl]amino]but-2-enoate is O=C(/C=C/C(=O)Nc1cc2c(Nc3ccc4[nH]c(OCc5ccccc5)cc4c3)ncnc2cn1)CCCCN1CCOCC1.O=C(/C=C/C(=O)OCCCN1CCOCC1)Nc1cc2c(Nc3ccc4[nH]c(OCc5ccccc5)cc4c3)ncnc2cn1.O=C(/C=C/C(F)(F)CCCCN1CCOCC1)Nc1cc2c(Nc3ccc4[nH]c(OCc5ccccc5)cc4c3)ncnc2cn1.
What is the InChIKey of (E)-4,4-difluoro-8-morpholin-4-yl-N-[4-[(2-phenylmethoxy-1H-indol-5-yl)amino]pyrido[3,4-d]pyrimidin-6-yl]oct-2-enamide;(E)-8-morpholin-4-yl-4-oxo-N-[4-[(2-phenylmethoxy-1H-indol-5-yl)amino]pyrido[3,4-d]pyrimidin-6-yl]oct-2-enamide;3-morpholin-4-ylpropyl (E)-4-oxo-4-[[4-[(2-phenylmethoxy-1H-indol-5-yl)amino]pyrido[3,4-d]pyrimidin-6-yl]amino]but-2-enoate?
The InChIKey is QUFRDMNQATVSDK-WHTSPCRVSA-N. The full InChI is InChI=1S/C34H35F2N7O3.C34H35N7O4.C33H33N7O5/c35-34(36,11-4-5-13-43-14-16-45-17-15-43)12-10-31(44)42-30-20-27-29(21-37-30)38-23-39-33(27)40-26-8-9-28-25(18-26)19-32(41-28)46-22-24-6-2-1-3-7-24;42-27(8-4-5-13-41-14-16-44-17-15-41)10-12-32(43)40-31-20-28-30(21-35-31)36-23-37-34(28)38-26-9-11-29-25(18-26)19-33(39-29)45-22-24-6-2-1-3-7-24;41-30(9-10-32(42)44-14-4-11-40-12-15-43-16-13-40)39-29-19-26-28(20-34-29)35-22-36-33(26)37-25-7-8-27-24(17-25)18-31(38-27)45-21-23-5-2-1-3-6-23/h1-3,6-10,12,18-21,23,41H,4-5,11,13-17,22H2,(H,37,42,44)(H,38,39,40);1-3,6-7,9-12,18-21,23,39H,4-5,8,13-17,22H2,(H,35,40,43)(H,36,37,38);1-3,5-10,17-20,22,38H,4,11-16,21H2,(H,34,39,41)(H,35,36,37)/b2*12-10+;10-9+.
What are the key properties of (E)-4,4-difluoro-8-morpholin-4-yl-N-[4-[(2-phenylmethoxy-1H-indol-5-yl)amino]pyrido[3,4-d]pyrimidin-6-yl]oct-2-enamide;(E)-8-morpholin-4-yl-4-oxo-N-[4-[(2-phenylmethoxy-1H-indol-5-yl)amino]pyrido[3,4-d]pyrimidin-6-yl]oct-2-enamide;3-morpholin-4-ylpropyl (E)-4-oxo-4-[[4-[(2-phenylmethoxy-1H-indol-5-yl)amino]pyrido[3,4-d]pyrimidin-6-yl]amino]but-2-enoate?
(E)-4,4-difluoro-8-morpholin-4-yl-N-[4-[(2-phenylmethoxy-1H-indol-5-yl)amino]pyrido[3,4-d]pyrimidin-6-yl]oct-2-enamide;(E)-8-morpholin-4-yl-4-oxo-N-[4-[(2-phenylmethoxy-1H-indol-5-yl)amino]pyrido[3,4-d]pyrimidin-6-yl]oct-2-enamide;3-morpholin-4-ylpropyl (E)-4-oxo-4-[[4-[(2-phenylmethoxy-1H-indol-5-yl)amino]pyrido[3,4-d]pyrimidin-6-yl]amino]but-2-enoate has a molecular weight of 1841.07 g/mol, XLogP of 16.45, 38 rotatable bonds, 9 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4,4-difluoro-8-morpholin-4-yl-N-[4-[(2-phenylmethoxy-1H-indol-5-yl)amino]pyrido[3,4-d]pyrimidin-6-yl]oct-2-enamide;(E)-8-morpholin-4-yl-4-oxo-N-[4-[(2-phenylmethoxy-1H-indol-5-yl)amino]pyrido[3,4-d]pyrimidin-6-yl]oct-2-enamide;3-morpholin-4-ylpropyl (E)-4-oxo-4-[[4-[(2-phenylmethoxy-1H-indol-5-yl)amino]pyrido[3,4-d]pyrimidin-6-yl]amino]but-2-enoate is sourced from PubChem (CID 160520703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).