N-[3-[4-amino-2-(4-morpholin-4-ylanilino)pyrido[3,4-d]pyrimidin-8-yl]phenyl]prop-2-enamide;tert-butyl N-(2-chloro-3-pyridinyl)carbamate;2-chloropyridin-3-amine

C41H43Cl2N11O4 — CID 159466050

IUPACN-[3-[4-amino-2-(4-morpholin-4-ylanilino)pyrido[3,4-d]pyrimidin-8-yl]phenyl]prop-2-enamide;tert-butyl N-(2-chloro-3-pyridinyl)carbamate;2-chloropyridin-3-amine
SMILESC=CC(=O)Nc1cccc(-c2nccc3c(N)nc(Nc4ccc(N5CCOCC5)cc4)nc23)c1.CC(C)(C)OC(=O)Nc1cccnc1Cl.Nc1cccnc1Cl
InChIInChI=1S/C26H25N7O2.C10H13ClN2O2.C5H5ClN2/c1-2-22(34)29-19-5-3-4-17(16-19)23-24-21(10-11-28-23)25(27)32-26(31-24)30-18-6-8-20(9-7-18)33-12-14-35-15-13-33;1-10(2,3)15-9(14)13-7-5-4-6-12-8(7)11;6-5-4(7)2-1-3-8-5/h2-11,16H,1,12-15H2,(H,29,34)(H3,27,30,31,32);4-6H,1-3H3,(H,13,14);1-3H,7H2
InChIKeyLVESCQOQWCJWBX-UHFFFAOYSA-N
MW824.77 g/mol
LogP8.38
Rot. Bonds7

About N-[3-[4-amino-2-(4-morpholin-4-ylanilino)pyrido[3,4-d]pyrimidin-8-yl]phenyl]prop-2-enamide;tert-butyl N-(2-chloro-3-pyridinyl)carbamate;2-chloropyridin-3-amine

N-[3-[4-amino-2-(4-morpholin-4-ylanilino)pyrido[3,4-d]pyrimidin-8-yl]phenyl]prop-2-enamide;tert-butyl N-(2-chloro-3-pyridinyl)carbamate;2-chloropyridin-3-amine (PubChem CID 159466050) has the molecular formula C41H43Cl2N11O4 and a molecular weight of 824.77 g/mol. Its IUPAC name is N-[3-[4-amino-2-(4-morpholin-4-ylanilino)pyrido[3,4-d]pyrimidin-8-yl]phenyl]prop-2-enamide;tert-butyl N-(2-chloro-3-pyridinyl)carbamate;2-chloropyridin-3-amine.

Molecular Properties

Compound NameN-[3-[4-amino-2-(4-morpholin-4-ylanilino)pyrido[3,4-d]pyrimidin-8-yl]phenyl]prop-2-enamide;tert-butyl N-(2-chloro-3-pyridinyl)carbamate;2-chloropyridin-3-amine
PubChem CID159466050
Molecular FormulaC41H43Cl2N11O4
Molecular Weight824.77 g/mol
Exact Mass823.29
IUPAC NameN-[3-[4-amino-2-(4-morpholin-4-ylanilino)pyrido[3,4-d]pyrimidin-8-yl]phenyl]prop-2-enamide;tert-butyl N-(2-chloro-3-pyridinyl)carbamate;2-chloropyridin-3-amine
SMILESC=CC(=O)Nc1cccc(-c2nccc3c(N)nc(Nc4ccc(N5CCOCC5)cc4)nc23)c1.CC(C)(C)OC(=O)Nc1cccnc1Cl.Nc1cccnc1Cl
InChIInChI=1S/C26H25N7O2.C10H13ClN2O2.C5H5ClN2/c1-2-22(34)29-19-5-3-4-17(16-19)23-24-21(10-11-28-23)25(27)32-26(31-24)30-18-6-8-20(9-7-18)33-12-14-35-15-13-33;1-10(2,3)15-9(14)13-7-5-4-6-12-8(7)11;6-5-4(7)2-1-3-8-5/h2-11,16H,1,12-15H2,(H,29,34)(H3,27,30,31,32);4-6H,1-3H3,(H,13,14);1-3H,7H2
InChIKeyLVESCQOQWCJWBX-UHFFFAOYSA-N
XLogP8.38
TPSA208.42 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds7
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500824.77
LogP ≤ 58.38
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[3-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]prop-2-enamide
CID 162658060
N-[3-[4-amino-2-[(6-morpholin-4-yl-3-pyridinyl)amino]quinazolin-8-yl]phenyl]prop-2-enamide
CID 118162922
N-[3-[2-(4-morpholin-4-ylanilino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]phenyl]prop-2-enamide
CID 122616667
(E)-N-[3-[4-amino-2-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrido[3,4-d]pyrimidin-8-yl]phenyl]-4-(dimethylamino)but-2-enamide
CID 118162848
(E)-N-[3-[4-amino-2-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrido[3,4-d]pyrimidin-8-yl]phenyl]-2-(dimethylamino)but-2-enamide
CID 140869866
N-[3-[5-anilino-2-(3-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]prop-2-enamide
CID 118361754
N-[3-[5-chloro-2-(4-hydroxy-3-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]prop-2-enamide
CID 118361445
8-bromo-2-chloroquinazoline;8-bromo-N-(4-morpholin-4-ylphenyl)quinazolin-2-amine;N-[3-[2-(2-methoxy-4-morpholin-4-ylanilino)quinazolin-8-yl]phenyl]prop-2-enamide;4-morpholin-4-ylaniline
CID 161294403
N-[3-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]sulfanylphenyl]prop-2-enamide
CID 59491751
8-(3-aminophenyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]quinazolin-2-amine;methane;N-[3-[2-[4-(4-methylpiperazin-1-yl)anilino]quinazolin-8-yl]phenyl]prop-2-enamide;prop-2-enoyl chloride
CID 162105137
N-[4-chloro-3-[2-(3-morpholin-4-ylanilino)-5-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]prop-2-enamide
CID 118361394
N-[3-[6-amino-2-[4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]anilino]purin-9-yl]phenyl]prop-2-enamide
CID 118420789

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-amino-2-(4-morpholin-4-ylanilino)pyrido[3,4-d]pyrimidin-8-yl]phenyl]prop-2-enamide;tert-butyl N-(2-chloro-3-pyridinyl)carbamate;2-chloropyridin-3-amine?
The IUPAC name of N-[3-[4-amino-2-(4-morpholin-4-ylanilino)pyrido[3,4-d]pyrimidin-8-yl]phenyl]prop-2-enamide;tert-butyl N-(2-chloro-3-pyridinyl)carbamate;2-chloropyridin-3-amine (CID 159466050) is N-[3-[4-amino-2-(4-morpholin-4-ylanilino)pyrido[3,4-d]pyrimidin-8-yl]phenyl]prop-2-enamide;tert-butyl N-(2-chloro-3-pyridinyl)carbamate;2-chloropyridin-3-amine.
What is the SMILES notation for N-[3-[4-amino-2-(4-morpholin-4-ylanilino)pyrido[3,4-d]pyrimidin-8-yl]phenyl]prop-2-enamide;tert-butyl N-(2-chloro-3-pyridinyl)carbamate;2-chloropyridin-3-amine?
The canonical SMILES for N-[3-[4-amino-2-(4-morpholin-4-ylanilino)pyrido[3,4-d]pyrimidin-8-yl]phenyl]prop-2-enamide;tert-butyl N-(2-chloro-3-pyridinyl)carbamate;2-chloropyridin-3-amine is C=CC(=O)Nc1cccc(-c2nccc3c(N)nc(Nc4ccc(N5CCOCC5)cc4)nc23)c1.CC(C)(C)OC(=O)Nc1cccnc1Cl.Nc1cccnc1Cl.
What is the InChIKey of N-[3-[4-amino-2-(4-morpholin-4-ylanilino)pyrido[3,4-d]pyrimidin-8-yl]phenyl]prop-2-enamide;tert-butyl N-(2-chloro-3-pyridinyl)carbamate;2-chloropyridin-3-amine?
The InChIKey is LVESCQOQWCJWBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N7O2.C10H13ClN2O2.C5H5ClN2/c1-2-22(34)29-19-5-3-4-17(16-19)23-24-21(10-11-28-23)25(27)32-26(31-24)30-18-6-8-20(9-7-18)33-12-14-35-15-13-33;1-10(2,3)15-9(14)13-7-5-4-6-12-8(7)11;6-5-4(7)2-1-3-8-5/h2-11,16H,1,12-15H2,(H,29,34)(H3,27,30,31,32);4-6H,1-3H3,(H,13,14);1-3H,7H2.
What are the key properties of N-[3-[4-amino-2-(4-morpholin-4-ylanilino)pyrido[3,4-d]pyrimidin-8-yl]phenyl]prop-2-enamide;tert-butyl N-(2-chloro-3-pyridinyl)carbamate;2-chloropyridin-3-amine?
N-[3-[4-amino-2-(4-morpholin-4-ylanilino)pyrido[3,4-d]pyrimidin-8-yl]phenyl]prop-2-enamide;tert-butyl N-(2-chloro-3-pyridinyl)carbamate;2-chloropyridin-3-amine has a molecular weight of 824.77 g/mol, XLogP of 8.38, 7 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-amino-2-(4-morpholin-4-ylanilino)pyrido[3,4-d]pyrimidin-8-yl]phenyl]prop-2-enamide;tert-butyl N-(2-chloro-3-pyridinyl)carbamate;2-chloropyridin-3-amine is sourced from PubChem (CID 159466050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).