(Z)-2-amino-3-[1-[7-(5-hydroxy-2-propylphenyl)-2-methoxy-6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide

C28H39N7O3 — CID 176703956

IUPAC(Z)-2-amino-3-[1-[7-(5-hydroxy-2-propylphenyl)-2-methoxy-6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide
SMILESCCCc1ccc(O)cc1C1Cc2nc(OC)nc(N3CCCN=C(/C=C(\N)C(=O)N(C)C)C3)c2CN1C
InChIInChI=1S/C28H39N7O3/c1-6-8-18-9-10-20(36)14-21(18)25-15-24-22(17-34(25)4)26(32-28(31-24)38-5)35-12-7-11-30-19(16-35)13-23(29)27(37)33(2)3/h9-10,13-14,25,36H,6-8,11-12,15-17,29H2,1-5H3/b23-13-
InChIKeyVKMJIHVBPYCOSR-QRVIBDJDSA-N
MW521.67 g/mol
LogP2.45
Rot. Bonds7

About (Z)-2-amino-3-[1-[7-(5-hydroxy-2-propylphenyl)-2-methoxy-6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide

(Z)-2-amino-3-[1-[7-(5-hydroxy-2-propylphenyl)-2-methoxy-6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide (PubChem CID 176703956) has the molecular formula C28H39N7O3 and a molecular weight of 521.67 g/mol. Its IUPAC name is (Z)-2-amino-3-[1-[7-(5-hydroxy-2-propylphenyl)-2-methoxy-6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide.

Molecular Properties

Compound Name(Z)-2-amino-3-[1-[7-(5-hydroxy-2-propylphenyl)-2-methoxy-6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide
PubChem CID176703956
Molecular FormulaC28H39N7O3
Molecular Weight521.67 g/mol
Exact Mass521.31
IUPAC Name(Z)-2-amino-3-[1-[7-(5-hydroxy-2-propylphenyl)-2-methoxy-6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide
SMILESCCCc1ccc(O)cc1C1Cc2nc(OC)nc(N3CCCN=C(/C=C(\N)C(=O)N(C)C)C3)c2CN1C
InChIInChI=1S/C28H39N7O3/c1-6-8-18-9-10-20(36)14-21(18)25-15-24-22(17-34(25)4)26(32-28(31-24)38-5)35-12-7-11-30-19(16-35)13-23(29)27(37)33(2)3/h9-10,13-14,25,36H,6-8,11-12,15-17,29H2,1-5H3/b23-13-
InChIKeyVKMJIHVBPYCOSR-QRVIBDJDSA-N
XLogP2.45
TPSA120.41 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.67
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (Z)-2-amino-3-[1-[7-(5-hydroxy-2-propylphenyl)-2-methoxy-6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide with MolForge

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Related Compounds

4-(4-Acetylpiperazin-1-yl)-6-(3-hydroxyphenyl)-2-morpholinopyrimidine
CID 52943884
1-[4-[7-(7-hydroxynaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 132162819
1-[4-(4-hydroxyphenyl)-2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone
CID 137299120
5,6-Dimethyl-2-(4-fluorophenylamino)-4-(1-methyl-7-hydroxy-1,2,3,4-tetrahydroisoquinolin-2-yl)pyrimidine
CID 18315817
2-Fluoro-1-[4-[7-(3-hydroxynaphthalen-1-yl)-2-methoxy-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 146389571
2-[1-[(E)-4-fluorobut-2-enoyl]-4-[7-(3-hydroxynaphthalen-1-yl)-2-methoxy-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-2-yl]acetonitrile
CID 146389623
(E)-1-[4-[(7R)-2-ethoxy-7-(3-hydroxynaphthalen-1-yl)-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]-4-fluorobut-2-en-1-one
CID 146389628
1-[(3S)-4-[6-ethyl-5-[4-(2-fluoro-6-hydroxyphenyl)butyl]-2-(2-methylhexoxy)pyrimidin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one
CID 169626286
(Z)-2-amino-3-[1-[(5Z)-2-(azetidin-2-ylmethoxy)-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-5-ethylidene-6-propan-2-yliminoquinazolin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide
CID 172595959
(Z)-2-amino-3-[1-[6-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-3-[2-(2-fluorobutyl)-2-methylheptoxy]-5,8,9-trimethyl-8,9-dihydropyrido[3,2-f]quinazolin-1-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide
CID 172596021
(Z)-2-amino-3-[1-[3-(2-butyl-2-methylheptoxy)-6-(4-fluoro-3-hydroxynaphthalen-1-yl)-8,9-dimethyl-8,9-dihydropyrido[3,2-f]quinazolin-1-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide
CID 172596044
(Z)-2-amino-3-[1-[(4Z)-4-ethylidene-14-fluoro-8-[2-(2-fluorobutyl)-2-methylheptoxy]-19-hydroxy-12-methyl-3-propan-2-ylimino-7,9-diazapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(21),2(11),5(10),6,8,13,15,17,19-nonaen-6-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide
CID 172596058

Frequently Asked Questions

What is the IUPAC name of (Z)-2-amino-3-[1-[7-(5-hydroxy-2-propylphenyl)-2-methoxy-6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide?
The IUPAC name of (Z)-2-amino-3-[1-[7-(5-hydroxy-2-propylphenyl)-2-methoxy-6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide (CID 176703956) is (Z)-2-amino-3-[1-[7-(5-hydroxy-2-propylphenyl)-2-methoxy-6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide.
What is the SMILES notation for (Z)-2-amino-3-[1-[7-(5-hydroxy-2-propylphenyl)-2-methoxy-6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide?
The canonical SMILES for (Z)-2-amino-3-[1-[7-(5-hydroxy-2-propylphenyl)-2-methoxy-6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide is CCCc1ccc(O)cc1C1Cc2nc(OC)nc(N3CCCN=C(/C=C(\N)C(=O)N(C)C)C3)c2CN1C.
What is the InChIKey of (Z)-2-amino-3-[1-[7-(5-hydroxy-2-propylphenyl)-2-methoxy-6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide?
The InChIKey is VKMJIHVBPYCOSR-QRVIBDJDSA-N. The full InChI is InChI=1S/C28H39N7O3/c1-6-8-18-9-10-20(36)14-21(18)25-15-24-22(17-34(25)4)26(32-28(31-24)38-5)35-12-7-11-30-19(16-35)13-23(29)27(37)33(2)3/h9-10,13-14,25,36H,6-8,11-12,15-17,29H2,1-5H3/b23-13-.
What are the key properties of (Z)-2-amino-3-[1-[7-(5-hydroxy-2-propylphenyl)-2-methoxy-6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide?
(Z)-2-amino-3-[1-[7-(5-hydroxy-2-propylphenyl)-2-methoxy-6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide has a molecular weight of 521.67 g/mol, XLogP of 2.45, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-amino-3-[1-[7-(5-hydroxy-2-propylphenyl)-2-methoxy-6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide is sourced from PubChem (CID 176703956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).