2-[7-(4-chlorophenyl)-5,6-dimethyl-4-oxopyrrolo[2,3-d]pyrimidin-3-yl]-N-cycloheptylacetamide

C23H27ClN4O2 — CID 20932106

IUPAC2-[7-(4-chlorophenyl)-5,6-dimethyl-4-oxopyrrolo[2,3-d]pyrimidin-3-yl]-N-cycloheptylacetamide
SMILESCc1c(C)n(-c2ccc(Cl)cc2)c2ncn(CC(=O)NC3CCCCCC3)c(=O)c12
InChIInChI=1S/C23H27ClN4O2/c1-15-16(2)28(19-11-9-17(24)10-12-19)22-21(15)23(30)27(14-25-22)13-20(29)26-18-7-5-3-4-6-8-18/h9-12,14,18H,3-8,13H2,1-2H3,(H,26,29)
InChIKeyKMTRTXGXBJHUCE-UHFFFAOYSA-N
MW426.95 g/mol
LogP4.30
Rot. Bonds4

About 2-[7-(4-chlorophenyl)-5,6-dimethyl-4-oxopyrrolo[2,3-d]pyrimidin-3-yl]-N-cycloheptylacetamide

2-[7-(4-chlorophenyl)-5,6-dimethyl-4-oxopyrrolo[2,3-d]pyrimidin-3-yl]-N-cycloheptylacetamide (PubChem CID 20932106) has the molecular formula C23H27ClN4O2 and a molecular weight of 426.95 g/mol. Its IUPAC name is 2-[7-(4-chlorophenyl)-5,6-dimethyl-4-oxopyrrolo[2,3-d]pyrimidin-3-yl]-N-cycloheptylacetamide.

Molecular Properties

Compound Name2-[7-(4-chlorophenyl)-5,6-dimethyl-4-oxopyrrolo[2,3-d]pyrimidin-3-yl]-N-cycloheptylacetamide
PubChem CID20932106
Molecular FormulaC23H27ClN4O2
Molecular Weight426.95 g/mol
Exact Mass426.18
IUPAC Name2-[7-(4-chlorophenyl)-5,6-dimethyl-4-oxopyrrolo[2,3-d]pyrimidin-3-yl]-N-cycloheptylacetamide
SMILESCc1c(C)n(-c2ccc(Cl)cc2)c2ncn(CC(=O)NC3CCCCCC3)c(=O)c12
InChIInChI=1S/C23H27ClN4O2/c1-15-16(2)28(19-11-9-17(24)10-12-19)22-21(15)23(30)27(14-25-22)13-20(29)26-18-7-5-3-4-6-8-18/h9-12,14,18H,3-8,13H2,1-2H3,(H,26,29)
InChIKeyKMTRTXGXBJHUCE-UHFFFAOYSA-N
XLogP4.30
TPSA68.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.95
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-cyclohexyl-2-[5,6-dimethyl-7-(4-methylphenyl)-4-oxopyrrolo[2,3-d]pyrimidin-3-yl]acetamide
CID 20932087
2-[7-(4-chlorophenyl)-5,6-dimethyl-4-oxopyrrolo[2,3-d]pyrimidin-3-yl]-N-propan-2-ylacetamide
CID 20932113
2-[7-(4-chlorophenyl)-5,6-dimethyl-4-oxopyrrolo[2,3-d]pyrimidin-3-yl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide
CID 92707123
2-[7-(4-chlorophenyl)-5,6-dimethyl-4-oxopyrrolo[2,3-d]pyrimidin-3-yl]-N-propylacetamide
CID 20932114
3-[7-(5-chloro-2-methylphenyl)-5,6-dimethyl-4-oxopyrrolo[2,3-d]pyrimidin-3-yl]-N-cyclohexylpropanamide
CID 46324168
2-[3-(4-chlorophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-cyclopentylacetamide
CID 7476025
2-[7-(4-chlorophenyl)-5,6-dimethyl-4-oxopyrrolo[2,3-d]pyrimidin-3-yl]-N-[(2S)-1-(furan-2-yl)propan-2-yl]acetamide
CID 92707125
2-[7-(4-chlorophenyl)-5,6-dimethyl-4-oxopyrrolo[2,3-d]pyrimidin-3-yl]-N-[1-(furan-2-yl)propan-2-yl]acetamide
CID 20932135
2-[6-[4-(4-chlorophenyl)piperazine-1-carbonyl]-5-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-cyclohexylacetamide;N-cyclohexyl-2-[5-methyl-4-oxo-6-(4-phenylpiperazine-1-carbonyl)thieno[2,3-d]pyrimidin-3-yl]acetamide
CID 162215720
2-(5,6-dimethyl-4-oxo-7-phenylpyrrolo[2,3-d]pyrimidin-3-yl)-N-(2-fluorophenyl)acetamide
CID 20931996
5,6-dimethyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)-7-phenylpyrrolo[2,3-d]pyrimidin-4-one
CID 20932007
2-(5-bromo-4-chloro-6-oxopyrimidin-1-yl)-N-cyclopentylacetamide
CID 114583697

Frequently Asked Questions

What is the IUPAC name of 2-[7-(4-chlorophenyl)-5,6-dimethyl-4-oxopyrrolo[2,3-d]pyrimidin-3-yl]-N-cycloheptylacetamide?
The IUPAC name of 2-[7-(4-chlorophenyl)-5,6-dimethyl-4-oxopyrrolo[2,3-d]pyrimidin-3-yl]-N-cycloheptylacetamide (CID 20932106) is 2-[7-(4-chlorophenyl)-5,6-dimethyl-4-oxopyrrolo[2,3-d]pyrimidin-3-yl]-N-cycloheptylacetamide.
What is the SMILES notation for 2-[7-(4-chlorophenyl)-5,6-dimethyl-4-oxopyrrolo[2,3-d]pyrimidin-3-yl]-N-cycloheptylacetamide?
The canonical SMILES for 2-[7-(4-chlorophenyl)-5,6-dimethyl-4-oxopyrrolo[2,3-d]pyrimidin-3-yl]-N-cycloheptylacetamide is Cc1c(C)n(-c2ccc(Cl)cc2)c2ncn(CC(=O)NC3CCCCCC3)c(=O)c12.
What is the InChIKey of 2-[7-(4-chlorophenyl)-5,6-dimethyl-4-oxopyrrolo[2,3-d]pyrimidin-3-yl]-N-cycloheptylacetamide?
The InChIKey is KMTRTXGXBJHUCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClN4O2/c1-15-16(2)28(19-11-9-17(24)10-12-19)22-21(15)23(30)27(14-25-22)13-20(29)26-18-7-5-3-4-6-8-18/h9-12,14,18H,3-8,13H2,1-2H3,(H,26,29).
What are the key properties of 2-[7-(4-chlorophenyl)-5,6-dimethyl-4-oxopyrrolo[2,3-d]pyrimidin-3-yl]-N-cycloheptylacetamide?
2-[7-(4-chlorophenyl)-5,6-dimethyl-4-oxopyrrolo[2,3-d]pyrimidin-3-yl]-N-cycloheptylacetamide has a molecular weight of 426.95 g/mol, XLogP of 4.30, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-(4-chlorophenyl)-5,6-dimethyl-4-oxopyrrolo[2,3-d]pyrimidin-3-yl]-N-cycloheptylacetamide is sourced from PubChem (CID 20932106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).