(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

C67H69F2N15O7 — CID 144691081

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)-N-(3-morpholin-4-ylpropyl)-N'-[4-[(2-phenylmethoxy-1H-indol-5-yl)amino]pyrido[3,4-d]pyrimidin-6-yl]but-2-enediamide
SMILESO=C(/C=C/C(=O)Nc1cc2c(Nc3ccc4[nH]c(OCc5ccccc5)cc4c3)ncnc2cn1)NCCCN1CCOCC1.O=C(/C=C/C(F)(F)CCCCN1CCOCC1)Nc1cc2c(Nc3ccc4[nH]c(OCc5ccccc5)cc4c3)ncnc2cn1
InChIInChI=1S/C34H35F2N7O3.C33H34N8O4/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;42-30(34-11-4-12-41-13-15-44-16-14-41)9-10-31(43)40-29-19-26-28(20-35-29)36-22-37-33(26)38-25-7-8-27-24(17-25)18-32(39-27)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);1-3,5-10,17-20,22,39H,4,11-16,21H2,(H,34,42)(H,35,40,43)(H,36,37,38)/b12-10+;10-9+
InChIKeyTYUIRNSYILHESD-FRNDJJFMSA-N
MW1234.38 g/mol
LogP10.62
Rot. Bonds25

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)-N-(3-morpholin-4-ylpropyl)-N'-[4-[(2-phenylmethoxy-1H-indol-5-yl)amino]pyrido[3,4-d]pyrimidin-6-yl]but-2-enediamide

(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 (PubChem CID 144691081) has the molecular formula C67H69F2N15O7 and a molecular weight of 1234.38 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)-N-(3-morpholin-4-ylpropyl)-N'-[4-[(2-phenylmethoxy-1H-indol-5-yl)amino]pyrido[3,4-d]pyrimidin-6-yl]but-2-enediamide.

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)-N-(3-morpholin-4-ylpropyl)-N'-[4-[(2-phenylmethoxy-1H-indol-5-yl)amino]pyrido[3,4-d]pyrimidin-6-yl]but-2-enediamide
PubChem CID144691081
Molecular FormulaC67H69F2N15O7
Molecular Weight1234.38 g/mol
Exact Mass1233.55
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)-N-(3-morpholin-4-ylpropyl)-N'-[4-[(2-phenylmethoxy-1H-indol-5-yl)amino]pyrido[3,4-d]pyrimidin-6-yl]but-2-enediamide
SMILESO=C(/C=C/C(=O)Nc1cc2c(Nc3ccc4[nH]c(OCc5ccccc5)cc4c3)ncnc2cn1)NCCCN1CCOCC1.O=C(/C=C/C(F)(F)CCCCN1CCOCC1)Nc1cc2c(Nc3ccc4[nH]c(OCc5ccccc5)cc4c3)ncnc2cn1
InChIInChI=1S/C34H35F2N7O3.C33H34N8O4/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;42-30(34-11-4-12-41-13-15-44-16-14-41)9-10-31(43)40-29-19-26-28(20-35-29)36-22-37-33(26)38-25-7-8-27-24(17-25)18-32(39-27)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);1-3,5-10,17-20,22,39H,4,11-16,21H2,(H,34,42)(H,35,40,43)(H,36,37,38)/b12-10+;10-9+
InChIKeyTYUIRNSYILHESD-FRNDJJFMSA-N
XLogP10.62
TPSA263.68 Ų
H-Bond Donors7
H-Bond Acceptors17
Rotatable Bonds25
Heavy Atoms91
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001234.38
LogP ≤ 510.62
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1017

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)-N-(3-morpholin-4-ylpropyl)-N'-[4-[(2-phenylmethoxy-1H-indol-5-yl)amino]pyrido[3,4-d]pyrimidin-6-yl]but-2-enediamide with MolForge

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Launch Full Analysis

Related Compounds

(4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl)-(1H-imidazo[4,5-b]pyridin-7-yl)methanone
CID 134132166
4-[5-(6-Piperazin-1-yl-3-pyridinyl)-2-(quinolin-2-yloxymethyl)imidazo[1,2-a]pyrazin-8-yl]piperazin-2-one
CID 86345852
1-[4-[5-(6-Piperazin-1-yl-3-pyridinyl)-2-(quinolin-2-yloxymethyl)imidazo[1,2-a]pyrazin-8-yl]piperazin-1-yl]ethanone
CID 117728154
2-[[8-(3H-benzimidazol-5-yl)-5-(6-piperazin-1-yl-3-pyridinyl)imidazo[1,2-a]pyrazin-2-yl]methoxy]quinoline
CID 123133252
4,4-difluoro-8-morpholin-4-yl-N-[4-(5-phenylmethoxy-2,3-dihydroindol-1-yl)quinazolin-6-yl]oct-2-enamide
CID 54159076
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
CID 54314396
(4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl)-(3H-imidazo[4,5-c]pyridin-7-yl)methanone
CID 77106198
4-[5-(6-Piperazin-1-ylpyridin-3-yl)-2-(quinolin-2-yloxymethyl)imidazo[1,2-a]pyrazin-8-yl]piperazin-2-one;2,2,2-trifluoroacetic acid
CID 86345851
N-[2-(2,5-diazabicyclo[2.2.1]heptan-2-yl)quinazolin-6-yl]-2-[4-(trifluoromethyl)phenoxy]acetamide;N-[2-[4-(dimethylamino)piperidin-1-yl]quinazolin-6-yl]-2-[4-(trifluoromethyl)phenoxy]acetamide
CID 88027060
[(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl]-(5H-pyrrolo[2,3-b]pyrazin-6-yl)methanone
CID 90298276
2-((5-(6-(Piperazin-1-yl)pyridin-3-yl)-8-(pyridin-4-yl)imidazo[1,2-a]pyrazin-2-yl)methoxy)quinoline trifluoroacetic acid salt
CID 117728020
2-((5-(6-(piperazin-1-yl)pyridin-3-yl)-8-(tetrahydro-2H-pyran-4-yl)imidazo[1,2-a]pyrazin-2-yl)methoxy)quinoline trifluoroacetic acid salt
CID 117728069

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)-N-(3-morpholin-4-ylpropyl)-N'-[4-[(2-phenylmethoxy-1H-indol-5-yl)amino]pyrido[3,4-d]pyrimidin-6-yl]but-2-enediamide?
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)-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) 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)-N-(3-morpholin-4-ylpropyl)-N'-[4-[(2-phenylmethoxy-1H-indol-5-yl)amino]pyrido[3,4-d]pyrimidin-6-yl]but-2-enediamide.
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)-N-(3-morpholin-4-ylpropyl)-N'-[4-[(2-phenylmethoxy-1H-indol-5-yl)amino]pyrido[3,4-d]pyrimidin-6-yl]but-2-enediamide?
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)-N-(3-morpholin-4-ylpropyl)-N'-[4-[(2-phenylmethoxy-1H-indol-5-yl)amino]pyrido[3,4-d]pyrimidin-6-yl]but-2-enediamide is O=C(/C=C/C(=O)Nc1cc2c(Nc3ccc4[nH]c(OCc5ccccc5)cc4c3)ncnc2cn1)NCCCN1CCOCC1.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)-N-(3-morpholin-4-ylpropyl)-N'-[4-[(2-phenylmethoxy-1H-indol-5-yl)amino]pyrido[3,4-d]pyrimidin-6-yl]but-2-enediamide?
The InChIKey is TYUIRNSYILHESD-FRNDJJFMSA-N. The full InChI is InChI=1S/C34H35F2N7O3.C33H34N8O4/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;42-30(34-11-4-12-41-13-15-44-16-14-41)9-10-31(43)40-29-19-26-28(20-35-29)36-22-37-33(26)38-25-7-8-27-24(17-25)18-32(39-27)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);1-3,5-10,17-20,22,39H,4,11-16,21H2,(H,34,42)(H,35,40,43)(H,36,37,38)/b12-10+;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)-N-(3-morpholin-4-ylpropyl)-N'-[4-[(2-phenylmethoxy-1H-indol-5-yl)amino]pyrido[3,4-d]pyrimidin-6-yl]but-2-enediamide?
(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 has a molecular weight of 1234.38 g/mol, XLogP of 10.62, 25 rotatable bonds, 7 hydrogen bond donors, and 17 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)-N-(3-morpholin-4-ylpropyl)-N'-[4-[(2-phenylmethoxy-1H-indol-5-yl)amino]pyrido[3,4-d]pyrimidin-6-yl]but-2-enediamide is sourced from PubChem (CID 144691081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).