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

C27H37ClN10O — CID 176703907

IUPACN,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
SMILESCCCc1ccccc1C1Cc2nc(OC)nc(N3CCCn4nc(/C(=N/N)N(C)N)c(Cl)c4C3)c2CN1C
InChIInChI=1S/C27H37ClN10O/c1-5-9-17-10-6-7-11-18(17)21-14-20-19(15-35(21)2)25(32-27(31-20)39-4)37-12-8-13-38-22(16-37)23(28)24(34-38)26(33-29)36(3)30/h6-7,10-11,21H,5,8-9,12-16,29-30H2,1-4H3/b33-26-
InChIKeyGCQBWWDGSVYFKM-MKFPQRGTSA-N
MW553.12 g/mol
LogP2.85
Rot. Bonds6

About 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

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 (PubChem CID 176703907) has the molecular formula C27H37ClN10O and a molecular weight of 553.12 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN,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
PubChem CID176703907
Molecular FormulaC27H37ClN10O
Molecular Weight553.12 g/mol
Exact Mass552.28
IUPAC NameN,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
SMILESCCCc1ccccc1C1Cc2nc(OC)nc(N3CCCn4nc(/C(=N/N)N(C)N)c(Cl)c4C3)c2CN1C
InChIInChI=1S/C27H37ClN10O/c1-5-9-17-10-6-7-11-18(17)21-14-20-19(15-35(21)2)25(32-27(31-20)39-4)37-12-8-13-38-22(16-37)23(28)24(34-38)26(33-29)36(3)30/h6-7,10-11,21H,5,8-9,12-16,29-30H2,1-4H3/b33-26-
InChIKeyGCQBWWDGSVYFKM-MKFPQRGTSA-N
XLogP2.85
TPSA126.95 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.12
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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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
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-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
(E)-N,2-diamino-3-chloro-3-[1-[2-methoxy-6-methyl-7-(2-propylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N-methylprop-2-enimidamide;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
CID 176703723
4-[(3E)-3-[(E)-1-chloro-2-(4,5-dimethyl-1,2,4-triazol-3-yl)-3-methylpent-2-enylidene]-1,4-diazepan-1-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 176703736
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
2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine;(E)-N,N',2-triamino-3-chloro-3-[1-[2-methoxy-6-methyl-7-(2-propylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N-methylprop-2-enimidamide
CID 176703915
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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 (CID 176703907) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCc1ccccc1C1Cc2nc(OC)nc(N3CCCn4nc(/C(=N/N)N(C)N)c(Cl)c4C3)c2CN1C.
What is the InChIKey of 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?
The InChIKey is GCQBWWDGSVYFKM-MKFPQRGTSA-N. The full InChI is InChI=1S/C27H37ClN10O/c1-5-9-17-10-6-7-11-18(17)21-14-20-19(15-35(21)2)25(32-27(31-20)39-4)37-12-8-13-38-22(16-37)23(28)24(34-38)26(33-29)36(3)30/h6-7,10-11,21H,5,8-9,12-16,29-30H2,1-4H3/b33-26-.
What are the key properties of 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?
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 has a molecular weight of 553.12 g/mol, XLogP of 2.85, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 176703907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).