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

C26H25ClN4O2 — CID 92707123

IUPAC2-[7-(4-chlorophenyl)-5,6-dimethyl-4-oxopyrrolo[2,3-d]pyrimidin-3-yl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide
SMILESCc1c(C)n(-c2ccc(Cl)cc2)c2ncn(CC(=O)N[C@@H]3CCCc4ccccc43)c(=O)c12
InChIInChI=1S/C26H25ClN4O2/c1-16-17(2)31(20-12-10-19(27)11-13-20)25-24(16)26(33)30(15-28-25)14-23(32)29-22-9-5-7-18-6-3-4-8-21(18)22/h3-4,6,8,10-13,15,22H,5,7,9,14H2,1-2H3,(H,29,32)/t22-/m1/s1
InChIKeyPEQWNZPZKLZPMZ-JOCHJYFZSA-N
MW460.97 g/mol
LogP4.65
Rot. Bonds4

About 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

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 (PubChem CID 92707123) has the molecular formula C26H25ClN4O2 and a molecular weight of 460.97 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[7-(4-chlorophenyl)-5,6-dimethyl-4-oxopyrrolo[2,3-d]pyrimidin-3-yl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide
PubChem CID92707123
Molecular FormulaC26H25ClN4O2
Molecular Weight460.97 g/mol
Exact Mass460.17
IUPAC Name2-[7-(4-chlorophenyl)-5,6-dimethyl-4-oxopyrrolo[2,3-d]pyrimidin-3-yl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide
SMILESCc1c(C)n(-c2ccc(Cl)cc2)c2ncn(CC(=O)N[C@@H]3CCCc4ccccc43)c(=O)c12
InChIInChI=1S/C26H25ClN4O2/c1-16-17(2)31(20-12-10-19(27)11-13-20)25-24(16)26(33)30(15-28-25)14-23(32)29-22-9-5-7-18-6-3-4-8-21(18)22/h3-4,6,8,10-13,15,22H,5,7,9,14H2,1-2H3,(H,29,32)/t22-/m1/s1
InChIKeyPEQWNZPZKLZPMZ-JOCHJYFZSA-N
XLogP4.65
TPSA68.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.97
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(5,6-dimethyl-4-oxo-7-phenylpyrrolo[2,3-d]pyrimidin-3-yl)-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]propanamide
CID 92746838
2-[7-(4-chlorophenyl)-5,6-dimethyl-4-oxopyrrolo[2,3-d]pyrimidin-3-yl]-N-cycloheptylacetamide
CID 20932106
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CID 3854113
2-[7-(4-chlorophenyl)-5,6-dimethyl-4-oxopyrrolo[2,3-d]pyrimidin-3-yl]-N-propylacetamide
CID 20932114
N-cyclohexyl-2-[5,6-dimethyl-7-(4-methylphenyl)-4-oxopyrrolo[2,3-d]pyrimidin-3-yl]acetamide
CID 20932087
2-(5-methyl-4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide
CID 41215663
2-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide
CID 40846792
2-[6-[(4-chlorophenyl)methyl]-5,7-dimethyl-4-oxopyrrolo[3,4-d]pyridazin-3-yl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide
CID 92668962
2-(benzimidazol-1-yl)-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide
CID 40512092
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-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate
CID 7024452
2-(3,7-dimethyl-4-oxo-2-phenylpyrazolo[3,4-d]pyridazin-5-yl)-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide
CID 95074940

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-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1c(C)n(-c2ccc(Cl)cc2)c2ncn(CC(=O)N[C@@H]3CCCc4ccccc43)c(=O)c12.
What is the InChIKey of 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?
The InChIKey is PEQWNZPZKLZPMZ-JOCHJYFZSA-N. The full InChI is InChI=1S/C26H25ClN4O2/c1-16-17(2)31(20-12-10-19(27)11-13-20)25-24(16)26(33)30(15-28-25)14-23(32)29-22-9-5-7-18-6-3-4-8-21(18)22/h3-4,6,8,10-13,15,22H,5,7,9,14H2,1-2H3,(H,29,32)/t22-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 460.97 g/mol, XLogP of 4.65, 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-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide is sourced from PubChem (CID 92707123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).