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

C27H36ClN9O — CID 176703937

IUPACN-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
SMILES[H]/N=C(/c1nn2c(c1Cl)CN(c1nc(OC)nc3c1CN(C)C(c1ccccc1CCC)C3)CCC2)N(C)N
InChIInChI=1S/C27H36ClN9O/c1-5-9-17-10-6-7-11-18(17)21-14-20-19(15-34(21)2)26(32-27(31-20)38-4)36-12-8-13-37-22(16-36)23(28)24(33-37)25(29)35(3)30/h6-7,10-11,21,29H,5,8-9,12-16,30H2,1-4H3/b29-25-
InChIKeyBSBMXTGYZBLTKS-GNVQSUKOSA-N
MW538.10 g/mol
LogP3.56
Rot. Bonds6

About 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

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 (PubChem CID 176703937) has the molecular formula C27H36ClN9O and a molecular weight of 538.10 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-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
PubChem CID176703937
Molecular FormulaC27H36ClN9O
Molecular Weight538.10 g/mol
Exact Mass537.27
IUPAC NameN-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
SMILES[H]/N=C(/c1nn2c(c1Cl)CN(c1nc(OC)nc3c1CN(C)C(c1ccccc1CCC)C3)CCC2)N(C)N
InChIInChI=1S/C27H36ClN9O/c1-5-9-17-10-6-7-11-18(17)21-14-20-19(15-34(21)2)26(32-27(31-20)38-4)36-12-8-13-37-22(16-36)23(28)24(33-37)25(29)35(3)30/h6-7,10-11,21,29H,5,8-9,12-16,30H2,1-4H3/b29-25-
InChIKeyBSBMXTGYZBLTKS-GNVQSUKOSA-N
XLogP3.56
TPSA112.42 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.10
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

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-[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
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
(E)-1-chloro-1-[1-[6-ethyl-2-methoxy-7-(2-propylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]prop-1-en-2-amine
CID 176703669

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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 (CID 176703937) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [H]/N=C(/c1nn2c(c1Cl)CN(c1nc(OC)nc3c1CN(C)C(c1ccccc1CCC)C3)CCC2)N(C)N.
What is the InChIKey of 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?
The InChIKey is BSBMXTGYZBLTKS-GNVQSUKOSA-N. The full InChI is InChI=1S/C27H36ClN9O/c1-5-9-17-10-6-7-11-18(17)21-14-20-19(15-34(21)2)26(32-27(31-20)38-4)36-12-8-13-37-22(16-36)23(28)24(33-37)25(29)35(3)30/h6-7,10-11,21,29H,5,8-9,12-16,30H2,1-4H3/b29-25-.
What are the key properties of 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?
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 has a molecular weight of 538.10 g/mol, XLogP of 3.56, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 176703937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).