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

C29H36ClN9O — CID 169145515

IUPAC4-[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
SMILESCCCc1ccccc1C1Cc2nc(OC)nc(N3CCCn4nc(-c5nnc(C)n5C)c(Cl)c4C3)c2CN1C
InChIInChI=1S/C29H36ClN9O/c1-6-10-19-11-7-8-12-20(19)23-15-22-21(16-36(23)3)27(32-29(31-22)40-5)38-13-9-14-39-24(17-38)25(30)26(35-39)28-34-33-18(2)37(28)4/h7-8,11-12,23H,6,9-10,13-17H2,1-5H3
InChIKeyVMQFLBAVPSZWAF-UHFFFAOYSA-N
MW562.12 g/mol
LogP4.53
Rot. Bonds6

About 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

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 (PubChem CID 169145515) has the molecular formula C29H36ClN9O and a molecular weight of 562.12 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[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
PubChem CID169145515
Molecular FormulaC29H36ClN9O
Molecular Weight562.12 g/mol
Exact Mass561.27
IUPAC Name4-[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
SMILESCCCc1ccccc1C1Cc2nc(OC)nc(N3CCCn4nc(-c5nnc(C)n5C)c(Cl)c4C3)c2CN1C
InChIInChI=1S/C29H36ClN9O/c1-6-10-19-11-7-8-12-20(19)23-15-22-21(16-36(23)3)27(32-29(31-22)40-5)38-13-9-14-39-24(17-38)25(30)26(35-39)28-34-33-18(2)37(28)4/h7-8,11-12,23H,6,9-10,13-17H2,1-5H3
InChIKeyVMQFLBAVPSZWAF-UHFFFAOYSA-N
XLogP4.53
TPSA90.02 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.12
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

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Related Compounds

(4S)-4'-[3-chloro-2-(1-methyltetrazol-5-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6'-methylspiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrido[4,3-d]pyrimidine]
CID 169145511
(4S)-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'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6'-methylspiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrido[4,3-d]pyrimidine]
CID 170224211
(4S)-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'-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6'-methylspiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrido[4,3-d]pyrimidine]
CID 176704194
N,N'-diamino-3-chloro-5-[2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]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
CID 176704393
4-[2-(4-fluoro-1-methylbenzimidazol-2-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 176704322
7-[(5-Chloro-1,3-dimethylpyrazol-4-yl)methyl]-3-(2-phenylethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine
CID 26276283
9-[(6-chloro-[1,2,4]triazolo[3,4-a]phthalazin-3-yl)methyl]-N,N-diethylpurin-6-amine
CID 155813291
2-(2,6-dimethylphenyl)-6-(1-methyl-3-propan-2-ylpyrazol-5-yl)-4-[(2R)-2-methylpyrrolidin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 71244757
2-(2,6-dimethylphenyl)-6-(1-methyl-3-propan-2-ylpyrazol-5-yl)-4-(2-methylpyrrolidin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 78045972
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
10-Chloro-9,11-dimethyl-4-[1-[2-[1-(4-methylpiperazin-1-yl)ethyl]phenyl]ethenyl]-4,7,8,12-tetrazatricyclo[6.4.0.02,6]dodeca-1,6,9,11-tetraene
CID 117753780
(3S)-3-(7-chloro-5,6-dimethylpyrazolo[1,5-a]pyrimidin-2-yl)-2-methyl-3,4-dihydro-1H-isoquinoline
CID 130205439

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCc1ccccc1C1Cc2nc(OC)nc(N3CCCn4nc(-c5nnc(C)n5C)c(Cl)c4C3)c2CN1C.
What is the InChIKey of 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?
The InChIKey is VMQFLBAVPSZWAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36ClN9O/c1-6-10-19-11-7-8-12-20(19)23-15-22-21(16-36(23)3)27(32-29(31-22)40-5)38-13-9-14-39-24(17-38)25(30)26(35-39)28-34-33-18(2)37(28)4/h7-8,11-12,23H,6,9-10,13-17H2,1-5H3.
What are the key properties of 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?
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 has a molecular weight of 562.12 g/mol, XLogP of 4.53, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 169145515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).