2-methyl-2-[3-methyl-4-[3-methyl-2-oxo-8-(2-pyrrolidin-1-ylpyrimidin-5-yl)imidazo[4,5-c]quinolin-1-yl]pyrazol-1-yl]butanamide

C28H31N9O2 — CID 90773321

IUPAC2-methyl-2-[3-methyl-4-[3-methyl-2-oxo-8-(2-pyrrolidin-1-ylpyrimidin-5-yl)imidazo[4,5-c]quinolin-1-yl]pyrazol-1-yl]butanamide
SMILESCCC(C)(C(N)=O)n1cc(-n2c(=O)n(C)c3cnc4ccc(-c5cnc(N6CCCC6)nc5)cc4c32)c(C)n1
InChIInChI=1S/C28H31N9O2/c1-5-28(3,25(29)38)36-16-23(17(2)33-36)37-24-20-12-18(8-9-21(20)30-15-22(24)34(4)27(37)39)19-13-31-26(32-14-19)35-10-6-7-11-35/h8-9,12-16H,5-7,10-11H2,1-4H3,(H2,29,38)
InChIKeyWIMMZRSRHOKLFF-UHFFFAOYSA-N
MW525.62 g/mol
LogP3.05
Rot. Bonds6

About 2-methyl-2-[3-methyl-4-[3-methyl-2-oxo-8-(2-pyrrolidin-1-ylpyrimidin-5-yl)imidazo[4,5-c]quinolin-1-yl]pyrazol-1-yl]butanamide

2-methyl-2-[3-methyl-4-[3-methyl-2-oxo-8-(2-pyrrolidin-1-ylpyrimidin-5-yl)imidazo[4,5-c]quinolin-1-yl]pyrazol-1-yl]butanamide (PubChem CID 90773321) has the molecular formula C28H31N9O2 and a molecular weight of 525.62 g/mol. Its IUPAC name is 2-methyl-2-[3-methyl-4-[3-methyl-2-oxo-8-(2-pyrrolidin-1-ylpyrimidin-5-yl)imidazo[4,5-c]quinolin-1-yl]pyrazol-1-yl]butanamide.

Molecular Properties

Compound Name2-methyl-2-[3-methyl-4-[3-methyl-2-oxo-8-(2-pyrrolidin-1-ylpyrimidin-5-yl)imidazo[4,5-c]quinolin-1-yl]pyrazol-1-yl]butanamide
PubChem CID90773321
Molecular FormulaC28H31N9O2
Molecular Weight525.62 g/mol
Exact Mass525.26
IUPAC Name2-methyl-2-[3-methyl-4-[3-methyl-2-oxo-8-(2-pyrrolidin-1-ylpyrimidin-5-yl)imidazo[4,5-c]quinolin-1-yl]pyrazol-1-yl]butanamide
SMILESCCC(C)(C(N)=O)n1cc(-n2c(=O)n(C)c3cnc4ccc(-c5cnc(N6CCCC6)nc5)cc4c32)c(C)n1
InChIInChI=1S/C28H31N9O2/c1-5-28(3,25(29)38)36-16-23(17(2)33-36)37-24-20-12-18(8-9-21(20)30-15-22(24)34(4)27(37)39)19-13-31-26(32-14-19)35-10-6-7-11-35/h8-9,12-16H,5-7,10-11H2,1-4H3,(H2,29,38)
InChIKeyWIMMZRSRHOKLFF-UHFFFAOYSA-N
XLogP3.05
TPSA129.75 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.62
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

8-[5-(aminomethyl)-3-pyridinyl]-1-(1,3-dimethylpyrazol-4-yl)-3-methylimidazo[4,5-c]quinolin-2-one
CID 59620031
1-(1-ethyl-3-methylpyrazol-4-yl)-8-(2-methoxypyrimidin-5-yl)-3-methylimidazo[4,5-c]quinolin-2-one
CID 59619745
1-(1,3-dimethylpyrazol-4-yl)-8-[6-(2-hydroxyethylamino)-3-pyridinyl]-3-methylimidazo[4,5-c]quinolin-2-one
CID 59619625
N,N-diethyl-2-[3-methyl-4-[3-methyl-2-oxo-8-(5-pyrrolidin-1-ylpyrazin-2-yl)imidazo[4,5-c]quinolin-1-yl]pyrazol-1-yl]acetamide
CID 59619784
1-(1,3-dimethylpyrazol-4-yl)-3-methyl-8-[6-methyl-5-(methylamino)-3-pyridinyl]imidazo[4,5-c]quinolin-2-one
CID 59619638
1-(1,3-dimethylpyrazol-4-yl)-8-[3-hydroxy-5-(trifluoromethyl)phenyl]-3-methylimidazo[4,5-c]quinolin-2-one
CID 59619818
8-(6-ethoxy-3-pyridinyl)-1-[1-(2-hydroxyethyl)-3-methylpyrazol-4-yl]-3-methylimidazo[4,5-c]quinolin-2-one
CID 59620070
1-(1,3-dimethylpyrazol-4-yl)-3-methyl-8-(6-methyl-5-propan-2-yloxy-3-pyridinyl)imidazo[4,5-c]quinolin-2-one
CID 59620037
1-(1,3-dimethylpyrazol-4-yl)-8-[6-(ethoxymethyl)-5-methoxy-3-pyridinyl]-3-methylimidazo[4,5-c]quinolin-2-one
CID 59619881
1-(1,3-dimethylpyrazol-4-yl)-8-[6-(hydroxymethyl)-5-propan-2-yloxy-3-pyridinyl]-3-methylimidazo[4,5-c]quinolin-2-one
CID 59619932
1-(3-chloro-1-methylpyrazol-4-yl)-8-[6-(hydroxymethyl)-3-pyridinyl]-3-methylimidazo[4,5-c]quinolin-2-one
CID 59619928
1-(3-chloro-1-methylpyrazol-4-yl)-8-(2-methoxypyrimidin-5-yl)-3-methylimidazo[4,5-c]quinolin-2-one
CID 59619918

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[3-methyl-4-[3-methyl-2-oxo-8-(2-pyrrolidin-1-ylpyrimidin-5-yl)imidazo[4,5-c]quinolin-1-yl]pyrazol-1-yl]butanamide?
The IUPAC name of 2-methyl-2-[3-methyl-4-[3-methyl-2-oxo-8-(2-pyrrolidin-1-ylpyrimidin-5-yl)imidazo[4,5-c]quinolin-1-yl]pyrazol-1-yl]butanamide (CID 90773321) is 2-methyl-2-[3-methyl-4-[3-methyl-2-oxo-8-(2-pyrrolidin-1-ylpyrimidin-5-yl)imidazo[4,5-c]quinolin-1-yl]pyrazol-1-yl]butanamide.
What is the SMILES notation for 2-methyl-2-[3-methyl-4-[3-methyl-2-oxo-8-(2-pyrrolidin-1-ylpyrimidin-5-yl)imidazo[4,5-c]quinolin-1-yl]pyrazol-1-yl]butanamide?
The canonical SMILES for 2-methyl-2-[3-methyl-4-[3-methyl-2-oxo-8-(2-pyrrolidin-1-ylpyrimidin-5-yl)imidazo[4,5-c]quinolin-1-yl]pyrazol-1-yl]butanamide is CCC(C)(C(N)=O)n1cc(-n2c(=O)n(C)c3cnc4ccc(-c5cnc(N6CCCC6)nc5)cc4c32)c(C)n1.
What is the InChIKey of 2-methyl-2-[3-methyl-4-[3-methyl-2-oxo-8-(2-pyrrolidin-1-ylpyrimidin-5-yl)imidazo[4,5-c]quinolin-1-yl]pyrazol-1-yl]butanamide?
The InChIKey is WIMMZRSRHOKLFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N9O2/c1-5-28(3,25(29)38)36-16-23(17(2)33-36)37-24-20-12-18(8-9-21(20)30-15-22(24)34(4)27(37)39)19-13-31-26(32-14-19)35-10-6-7-11-35/h8-9,12-16H,5-7,10-11H2,1-4H3,(H2,29,38).
What are the key properties of 2-methyl-2-[3-methyl-4-[3-methyl-2-oxo-8-(2-pyrrolidin-1-ylpyrimidin-5-yl)imidazo[4,5-c]quinolin-1-yl]pyrazol-1-yl]butanamide?
2-methyl-2-[3-methyl-4-[3-methyl-2-oxo-8-(2-pyrrolidin-1-ylpyrimidin-5-yl)imidazo[4,5-c]quinolin-1-yl]pyrazol-1-yl]butanamide has a molecular weight of 525.62 g/mol, XLogP of 3.05, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[3-methyl-4-[3-methyl-2-oxo-8-(2-pyrrolidin-1-ylpyrimidin-5-yl)imidazo[4,5-c]quinolin-1-yl]pyrazol-1-yl]butanamide is sourced from PubChem (CID 90773321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).