CID 172572700

C30H31N7O5 — CID 172572700

IUPAC—
SMILESCc1cc(Nc2cc(NC(=O)C3CC3)ncn2)c(=O)n2c1C(=O)NC21CCC2(CC1)CN2C(=O)OCc1ccccc1
InChIInChI=1S/C30H31N7O5/c1-18-13-21(33-22-14-23(32-17-31-22)34-25(38)20-7-8-20)27(40)37-24(18)26(39)35-30(37)11-9-29(10-12-30)16-36(29)28(41)42-15-19-5-3-2-4-6-19/h2-6,13-14,17,20H,7-12,15-16H2,1H3,(H,35,39)(H2,31,32,33,34,38)
InChIKeyVNZLVSIVCGQRIJ-UHFFFAOYSA-N
MW569.62 g/mol
LogP3.40
Rot. Bonds6

About CID 172572700

CID 172572700 (PubChem CID 172572700) has the molecular formula C30H31N7O5 and a molecular weight of 569.62 g/mol.

Molecular Properties

Compound NameCID 172572700
PubChem CID172572700
Molecular FormulaC30H31N7O5
Molecular Weight569.62 g/mol
Exact Mass569.24
IUPAC Name—
SMILESCc1cc(Nc2cc(NC(=O)C3CC3)ncn2)c(=O)n2c1C(=O)NC21CCC2(CC1)CN2C(=O)OCc1ccccc1
InChIInChI=1S/C30H31N7O5/c1-18-13-21(33-22-14-23(32-17-31-22)34-25(38)20-7-8-20)27(40)37-24(18)26(39)35-30(37)11-9-29(10-12-30)16-36(29)28(41)42-15-19-5-3-2-4-6-19/h2-6,13-14,17,20H,7-12,15-16H2,1H3,(H,35,39)(H2,31,32,33,34,38)
InChIKeyVNZLVSIVCGQRIJ-UHFFFAOYSA-N
XLogP3.40
TPSA147.32 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.62
LogP ≤ 53.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

CID 166460764
CID 166460764
N-[6-[(8-chloro-1,5-dioxospiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclobutane]-6-yl)amino]pyrimidin-4-yl]cyclopropanecarboxamide
CID 118598627
N-[6-[(1',8-dimethyl-1,5-dioxospiro[2H-imidazo[1,5-a]pyridine-3,4'-piperidine]-6-yl)amino]-5-methylpyrimidin-4-yl]cyclopropanecarboxamide
CID 118598914
6-[(6-aminopyrimidin-4-yl)amino]-8-methylspiro[2H-imidazo[1,5-a]pyridine-3,4'-piperidine]-1,5-dione
CID 118598796
N-[6-[[1'-(2,2-difluoroethyl)-8-methyl-1,5-dioxospiro[2H-imidazo[1,5-a]pyridine-3,4'-piperidine]-6-yl]amino]-5-methylpyrimidin-4-yl]cyclopropanecarboxamide
CID 118598643
N-(6-aminopyrimidin-4-yl)cyclopropanecarboxamide;6-bromo-8-chlorospiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclopentane]-1,5-dione;N-[6-[(8-chloro-1,5-dioxospiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclopentane]-6-yl)amino]pyrimidin-4-yl]cyclopropanecarboxamide
CID 163687140
N-[6-[(8-chloro-3-cyclopentyl-3-methyl-1,5-dioxo-2H-imidazo[1,5-a]pyridin-6-yl)amino]pyrimidin-4-yl]cyclopropanecarboxamide
CID 118599096
N-[6-[[8-chloro-3-methyl-3-(3-methylphenyl)-1,5-dioxo-2H-imidazo[1,5-a]pyridin-6-yl]amino]pyrimidin-4-yl]cyclopropanecarboxamide
CID 118598735
CID 178083822
CID 178083822
bis(6-[(6-aminopyrimidin-4-yl)amino]-8-chloro-3,3-dimethyl-2H-imidazo[1,5-a]pyridine-1,5-dione);N-[6-[(8-chloro-3,3-dimethyl-1,5-dioxo-2H-imidazo[1,5-a]pyridin-6-yl)amino]pyrimidin-4-yl]cyclopropanecarboxamide
CID 157481702
CID 167457399
CID 167457399
N-[6-[(8-chloro-2'-fluoro-1,5-dioxospiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-6-yl)amino]pyrimidin-4-yl]cyclopropanecarboxamide
CID 118598931

Frequently Asked Questions

What is the IUPAC name of CID 172572700?
The IUPAC name of CID 172572700 (CID 172572700) is not available.
What is the SMILES notation for CID 172572700?
The canonical SMILES for CID 172572700 is Cc1cc(Nc2cc(NC(=O)C3CC3)ncn2)c(=O)n2c1C(=O)NC21CCC2(CC1)CN2C(=O)OCc1ccccc1.
What is the InChIKey of CID 172572700?
The InChIKey is VNZLVSIVCGQRIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N7O5/c1-18-13-21(33-22-14-23(32-17-31-22)34-25(38)20-7-8-20)27(40)37-24(18)26(39)35-30(37)11-9-29(10-12-30)16-36(29)28(41)42-15-19-5-3-2-4-6-19/h2-6,13-14,17,20H,7-12,15-16H2,1H3,(H,35,39)(H2,31,32,33,34,38).
What are the key properties of CID 172572700?
CID 172572700 has a molecular weight of 569.62 g/mol, XLogP of 3.40, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 172572700 is sourced from PubChem (CID 172572700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).