3-(5,6-dimethyl-4-oxo-7-phenylpyrrolo[2,3-d]pyrimidin-3-yl)-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]propanamide

C27H28N4O2 — CID 92746838

IUPAC3-(5,6-dimethyl-4-oxo-7-phenylpyrrolo[2,3-d]pyrimidin-3-yl)-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]propanamide
SMILESCc1c(C)n(-c2ccccc2)c2ncn(CCC(=O)N[C@H]3CCCc4ccccc43)c(=O)c12
InChIInChI=1S/C27H28N4O2/c1-18-19(2)31(21-11-4-3-5-12-21)26-25(18)27(33)30(17-28-26)16-15-24(32)29-23-14-8-10-20-9-6-7-13-22(20)23/h3-7,9,11-13,17,23H,8,10,14-16H2,1-2H3,(H,29,32)/t23-/m0/s1
InChIKeyLXEYJUWLDDCSFD-QHCPKHFHSA-N
MW440.55 g/mol
LogP4.39
Rot. Bonds5

About 3-(5,6-dimethyl-4-oxo-7-phenylpyrrolo[2,3-d]pyrimidin-3-yl)-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]propanamide

3-(5,6-dimethyl-4-oxo-7-phenylpyrrolo[2,3-d]pyrimidin-3-yl)-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]propanamide (PubChem CID 92746838) has the molecular formula C27H28N4O2 and a molecular weight of 440.55 g/mol. Its IUPAC name is 3-(5,6-dimethyl-4-oxo-7-phenylpyrrolo[2,3-d]pyrimidin-3-yl)-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]propanamide.

Molecular Properties

Compound Name3-(5,6-dimethyl-4-oxo-7-phenylpyrrolo[2,3-d]pyrimidin-3-yl)-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]propanamide
PubChem CID92746838
Molecular FormulaC27H28N4O2
Molecular Weight440.55 g/mol
Exact Mass440.22
IUPAC Name3-(5,6-dimethyl-4-oxo-7-phenylpyrrolo[2,3-d]pyrimidin-3-yl)-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]propanamide
SMILESCc1c(C)n(-c2ccccc2)c2ncn(CCC(=O)N[C@H]3CCCc4ccccc43)c(=O)c12
InChIInChI=1S/C27H28N4O2/c1-18-19(2)31(21-11-4-3-5-12-21)26-25(18)27(33)30(17-28-26)16-15-24(32)29-23-14-8-10-20-9-6-7-13-22(20)23/h3-7,9,11-13,17,23H,8,10,14-16H2,1-2H3,(H,29,32)/t23-/m0/s1
InChIKeyLXEYJUWLDDCSFD-QHCPKHFHSA-N
XLogP4.39
TPSA68.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.55
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide
CID 3854113
N-[(1R)-2,3-dihydro-1H-inden-1-yl]-3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanamide
CID 26065485
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-(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
[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
5,6-dimethyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)-7-phenylpyrrolo[2,3-d]pyrimidin-4-one
CID 20932007
3-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-5,6-dimethyl-7-phenylpyrrolo[2,3-d]pyrimidin-4-one
CID 20932001
3-[7-(5-chloro-2-methylphenyl)-5,6-dimethyl-4-oxopyrrolo[2,3-d]pyrimidin-3-yl]-N-cyclohexylpropanamide
CID 46324168
3-[7-(3-fluorophenyl)-5,6-dimethyl-4-oxopyrrolo[2,3-d]pyrimidin-3-yl]-N-(2-methoxyphenyl)propanamide
CID 46324128
N-(2-ethoxyphenyl)-3-[7-(3-fluorophenyl)-5,6-dimethyl-4-oxopyrrolo[2,3-d]pyrimidin-3-yl]propanamide
CID 46324112

Frequently Asked Questions

What is the IUPAC name of 3-(5,6-dimethyl-4-oxo-7-phenylpyrrolo[2,3-d]pyrimidin-3-yl)-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]propanamide?
The IUPAC name of 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) is 3-(5,6-dimethyl-4-oxo-7-phenylpyrrolo[2,3-d]pyrimidin-3-yl)-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]propanamide.
What is the SMILES notation for 3-(5,6-dimethyl-4-oxo-7-phenylpyrrolo[2,3-d]pyrimidin-3-yl)-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]propanamide?
The canonical SMILES for 3-(5,6-dimethyl-4-oxo-7-phenylpyrrolo[2,3-d]pyrimidin-3-yl)-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]propanamide is Cc1c(C)n(-c2ccccc2)c2ncn(CCC(=O)N[C@H]3CCCc4ccccc43)c(=O)c12.
What is the InChIKey of 3-(5,6-dimethyl-4-oxo-7-phenylpyrrolo[2,3-d]pyrimidin-3-yl)-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]propanamide?
The InChIKey is LXEYJUWLDDCSFD-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H28N4O2/c1-18-19(2)31(21-11-4-3-5-12-21)26-25(18)27(33)30(17-28-26)16-15-24(32)29-23-14-8-10-20-9-6-7-13-22(20)23/h3-7,9,11-13,17,23H,8,10,14-16H2,1-2H3,(H,29,32)/t23-/m0/s1.
What are the key properties of 3-(5,6-dimethyl-4-oxo-7-phenylpyrrolo[2,3-d]pyrimidin-3-yl)-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]propanamide?
3-(5,6-dimethyl-4-oxo-7-phenylpyrrolo[2,3-d]pyrimidin-3-yl)-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]propanamide has a molecular weight of 440.55 g/mol, XLogP of 4.39, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5,6-dimethyl-4-oxo-7-phenylpyrrolo[2,3-d]pyrimidin-3-yl)-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]propanamide is sourced from PubChem (CID 92746838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).