2-[3-chloro-5-[2-methoxy-6-methyl-7-(2-propylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]acetonitrile

C27H32ClN7O — CID 176703996

IUPAC2-[3-chloro-5-[2-methoxy-6-methyl-7-(2-propylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]acetonitrile
SMILESCCCc1ccccc1C1Cc2nc(OC)nc(N3CCCn4nc(CC#N)c(Cl)c4C3)c2CN1C
InChIInChI=1S/C27H32ClN7O/c1-4-8-18-9-5-6-10-19(18)23-15-22-20(16-33(23)2)26(31-27(30-22)36-3)34-13-7-14-35-24(17-34)25(28)21(32-35)11-12-29/h5-6,9-10,23H,4,7-8,11,13-17H2,1-3H3
InChIKeySUXYPQGHTIXLRE-UHFFFAOYSA-N
MW506.05 g/mol
LogP4.49
Rot. Bonds6

About 2-[3-chloro-5-[2-methoxy-6-methyl-7-(2-propylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]acetonitrile

2-[3-chloro-5-[2-methoxy-6-methyl-7-(2-propylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]acetonitrile (PubChem CID 176703996) has the molecular formula C27H32ClN7O and a molecular weight of 506.05 g/mol. Its IUPAC name is 2-[3-chloro-5-[2-methoxy-6-methyl-7-(2-propylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]acetonitrile.

Molecular Properties

Compound Name2-[3-chloro-5-[2-methoxy-6-methyl-7-(2-propylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]acetonitrile
PubChem CID176703996
Molecular FormulaC27H32ClN7O
Molecular Weight506.05 g/mol
Exact Mass505.24
IUPAC Name2-[3-chloro-5-[2-methoxy-6-methyl-7-(2-propylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]acetonitrile
SMILESCCCc1ccccc1C1Cc2nc(OC)nc(N3CCCn4nc(CC#N)c(Cl)c4C3)c2CN1C
InChIInChI=1S/C27H32ClN7O/c1-4-8-18-9-5-6-10-19(18)23-15-22-20(16-33(23)2)26(31-27(30-22)36-3)34-13-7-14-35-24(17-34)25(28)21(32-35)11-12-29/h5-6,9-10,23H,4,7-8,11,13-17H2,1-3H3
InChIKeySUXYPQGHTIXLRE-UHFFFAOYSA-N
XLogP4.49
TPSA83.10 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.05
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2-[3-chloro-5-[2-methoxy-6-methyl-7-(2-propylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]acetonitrile with MolForge

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Related Compounds

2-(6-Chloro-5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-1,2,3,4-tetrahydroisoquinoline
CID 6501359
2-[5-[(4S)-2'-[[(4aR,6S)-6-fluoro-1,2,3,4,5,6,7,8,9,9a-decahydrobenzo[7]annulen-4a-yl]methoxy]-6'-methylspiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-4'-yl]-3-chloro-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]acetonitrile
CID 176703883
4-chloro-2-(2,6-dimethylphenyl)-6-(3-isopropyl-1-methyl-1H-pyrazol-5-yl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine
CID 86690253
(3S)-3-(7-chloro-5,6-dimethylpyrazolo[1,5-a]pyrimidin-2-yl)-2-methyl-3,4-dihydro-1H-isoquinoline
CID 130205439
3-(7-chloro-5,6-dimethylpyrazolo[1,5-a]pyrimidin-2-yl)-2-methyl-3,4-dihydro-1H-isoquinoline
CID 144302876
4-[3-chloro-2-(4,5-dimethyl-1,2,4-triazol-3-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-methoxy-6-methyl-7-(2-propylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
CID 169145514
N,N'-diamino-3-chloro-5-[2-methoxy-6-methyl-7-(2-propylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-N-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboximidamide;2-fluoro-8-methyl-1,2,3,5,6,7-hexahydropyrrolizine
CID 176703906
N-amino-3-chloro-5-[2-methoxy-6-methyl-7-(2-propylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-N-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboximidamide;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
CID 176703936
2-[3-chloro-5-[2-methoxy-6-methyl-7-(2-propylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]acetonitrile;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
CID 176703995
4-[3-chloro-2-(4,5-dimethyl-1,2,4-triazol-3-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-methoxy-6-methyl-7-(2-propylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 169145515
4-(3-chloro-2-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl)-7-[(2Z,4E)-5-ethenylocta-2,4-dien-4-yl]-6-ethyl-2-methoxy-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 169145757
2-methoxy-6-methyl-7-(2-propylphenyl)-4-(2-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 176703626

Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-5-[2-methoxy-6-methyl-7-(2-propylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]acetonitrile?
The IUPAC name of 2-[3-chloro-5-[2-methoxy-6-methyl-7-(2-propylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]acetonitrile (CID 176703996) is 2-[3-chloro-5-[2-methoxy-6-methyl-7-(2-propylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]acetonitrile.
What is the SMILES notation for 2-[3-chloro-5-[2-methoxy-6-methyl-7-(2-propylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]acetonitrile?
The canonical SMILES for 2-[3-chloro-5-[2-methoxy-6-methyl-7-(2-propylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]acetonitrile is CCCc1ccccc1C1Cc2nc(OC)nc(N3CCCn4nc(CC#N)c(Cl)c4C3)c2CN1C.
What is the InChIKey of 2-[3-chloro-5-[2-methoxy-6-methyl-7-(2-propylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]acetonitrile?
The InChIKey is SUXYPQGHTIXLRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32ClN7O/c1-4-8-18-9-5-6-10-19(18)23-15-22-20(16-33(23)2)26(31-27(30-22)36-3)34-13-7-14-35-24(17-34)25(28)21(32-35)11-12-29/h5-6,9-10,23H,4,7-8,11,13-17H2,1-3H3.
What are the key properties of 2-[3-chloro-5-[2-methoxy-6-methyl-7-(2-propylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]acetonitrile?
2-[3-chloro-5-[2-methoxy-6-methyl-7-(2-propylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]acetonitrile has a molecular weight of 506.05 g/mol, XLogP of 4.49, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-5-[2-methoxy-6-methyl-7-(2-propylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]acetonitrile is sourced from PubChem (CID 176703996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).