trans-(1S,2S)-2-[[5-methyl-2-[4-(4-phenylbutanoyl)anilino]pyrimidin-4-yl]methyl]cyclopentane-1-carboxamide

C28H32N4O2 — CID 58464716

IUPACtrans-(1S,2S)-2-[[5-methyl-2-[4-(4-phenylbutanoyl)anilino]pyrimidin-4-yl]methyl]cyclopentane-1-carboxamide
SMILESCc1cnc(Nc2ccc(C(=O)CCCc3ccccc3)cc2)nc1C[C@@H]1CCC[C@@H]1C(N)=O
InChIInChI=1S/C28H32N4O2/c1-19-18-30-28(32-25(19)17-22-10-6-11-24(22)27(29)34)31-23-15-13-21(14-16-23)26(33)12-5-9-20-7-3-2-4-8-20/h2-4,7-8,13-16,18,22,24H,5-6,9-12,17H2,1H3,(H2,29,34)(H,30,31,32)/t22-,24-/m0/s1
InChIKeyOPFSEIZIQWMPGH-UPVQGACJSA-N
MW456.59 g/mol
LogP5.18
Rot. Bonds10

About trans-(1S,2S)-2-[[5-methyl-2-[4-(4-phenylbutanoyl)anilino]pyrimidin-4-yl]methyl]cyclopentane-1-carboxamide

trans-(1S,2S)-2-[[5-methyl-2-[4-(4-phenylbutanoyl)anilino]pyrimidin-4-yl]methyl]cyclopentane-1-carboxamide (PubChem CID 58464716) has the molecular formula C28H32N4O2 and a molecular weight of 456.59 g/mol. Its IUPAC name is trans-(1S,2S)-2-[[5-methyl-2-[4-(4-phenylbutanoyl)anilino]pyrimidin-4-yl]methyl]cyclopentane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1S,2S)-2-[[5-methyl-2-[4-(4-phenylbutanoyl)anilino]pyrimidin-4-yl]methyl]cyclopentane-1-carboxamide
PubChem CID58464716
Molecular FormulaC28H32N4O2
Molecular Weight456.59 g/mol
Exact Mass456.25
IUPAC Nametrans-(1S,2S)-2-[[5-methyl-2-[4-(4-phenylbutanoyl)anilino]pyrimidin-4-yl]methyl]cyclopentane-1-carboxamide
SMILESCc1cnc(Nc2ccc(C(=O)CCCc3ccccc3)cc2)nc1C[C@@H]1CCC[C@@H]1C(N)=O
InChIInChI=1S/C28H32N4O2/c1-19-18-30-28(32-25(19)17-22-10-6-11-24(22)27(29)34)31-23-15-13-21(14-16-23)26(33)12-5-9-20-7-3-2-4-8-20/h2-4,7-8,13-16,18,22,24H,5-6,9-12,17H2,1H3,(H2,29,34)(H,30,31,32)/t22-,24-/m0/s1
InChIKeyOPFSEIZIQWMPGH-UPVQGACJSA-N
XLogP5.18
TPSA97.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.59
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze trans-(1S,2S)-2-[[5-methyl-2-[4-(4-phenylbutanoyl)anilino]pyrimidin-4-yl]methyl]cyclopentane-1-carboxamide with MolForge

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Related Compounds

4-[[4-[[(1S,2S)-2-carbamoylcyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methyl-N-phenylbenzamide
CID 58464612
trans-(1S,2S)-2-[[5-fluoro-2-[4-[2-(1-methylpiperidin-4-yl)acetyl]anilino]pyrimidin-4-yl]methyl]cyclopentane-1-carboxamide
CID 58464659
trans-(1S,2S)-2-[[5-cyano-2-[4-(4-methylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]methyl]cyclopentane-1-carboxamide
CID 58464693
trans-(1S,2S)-2-[[2-[4-(phenylsulfamoyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]cyclopentane-1-carboxamide
CID 58464565
trans-(1S,2S)-N-propan-2-yl-2-[[2-[4-(4-pyrrolidin-1-ylbutanoyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]cyclopentane-1-carboxamide
CID 58464674
trans-(1S,2S)-2-[[2-[4-(dimethylsulfamoyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]cyclopentane-1-carboxamide
CID 58464637
cis-(1R,2S)-2-[[5-fluoro-2-[4-[4-(4-methylpiperazin-1-yl)-4-oxobutyl]anilino]pyrimidin-4-yl]amino]cyclopentane-1-carboxamide
CID 59381852
[4-[[4-[2-[2-(2-amino-2-oxoethyl)phenyl]ethyl]-5-methylpyrimidin-2-yl]amino]phenyl]methylcarbamic acid
CID 90007862
ethyl 4-[[4-(3-phenylpropylamino)pyrimidin-2-yl]amino]benzoate
CID 112899332
4-[[4-[[(1R,2S)-2-carbamoylcyclopentyl]amino]-5-propan-2-ylpyrimidin-2-yl]amino]-N-methyl-N-phenylbenzamide;methane
CID 158828614
methyl 2-(4-phenylbutyl)cyclopentane-1-carboxylate
CID 70055348
4-[[4-[[(1R,2S)-2-carbamoylcyclopentyl]amino]-5-cyanopyrimidin-2-yl]amino]benzoic acid
CID 58809888

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-[[5-methyl-2-[4-(4-phenylbutanoyl)anilino]pyrimidin-4-yl]methyl]cyclopentane-1-carboxamide?
The IUPAC name of trans-(1S,2S)-2-[[5-methyl-2-[4-(4-phenylbutanoyl)anilino]pyrimidin-4-yl]methyl]cyclopentane-1-carboxamide (CID 58464716) is trans-(1S,2S)-2-[[5-methyl-2-[4-(4-phenylbutanoyl)anilino]pyrimidin-4-yl]methyl]cyclopentane-1-carboxamide.
What is the SMILES notation for trans-(1S,2S)-2-[[5-methyl-2-[4-(4-phenylbutanoyl)anilino]pyrimidin-4-yl]methyl]cyclopentane-1-carboxamide?
The canonical SMILES for trans-(1S,2S)-2-[[5-methyl-2-[4-(4-phenylbutanoyl)anilino]pyrimidin-4-yl]methyl]cyclopentane-1-carboxamide is Cc1cnc(Nc2ccc(C(=O)CCCc3ccccc3)cc2)nc1C[C@@H]1CCC[C@@H]1C(N)=O.
What is the InChIKey of trans-(1S,2S)-2-[[5-methyl-2-[4-(4-phenylbutanoyl)anilino]pyrimidin-4-yl]methyl]cyclopentane-1-carboxamide?
The InChIKey is OPFSEIZIQWMPGH-UPVQGACJSA-N. The full InChI is InChI=1S/C28H32N4O2/c1-19-18-30-28(32-25(19)17-22-10-6-11-24(22)27(29)34)31-23-15-13-21(14-16-23)26(33)12-5-9-20-7-3-2-4-8-20/h2-4,7-8,13-16,18,22,24H,5-6,9-12,17H2,1H3,(H2,29,34)(H,30,31,32)/t22-,24-/m0/s1.
What are the key properties of trans-(1S,2S)-2-[[5-methyl-2-[4-(4-phenylbutanoyl)anilino]pyrimidin-4-yl]methyl]cyclopentane-1-carboxamide?
trans-(1S,2S)-2-[[5-methyl-2-[4-(4-phenylbutanoyl)anilino]pyrimidin-4-yl]methyl]cyclopentane-1-carboxamide has a molecular weight of 456.59 g/mol, XLogP of 5.18, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-2-[[5-methyl-2-[4-(4-phenylbutanoyl)anilino]pyrimidin-4-yl]methyl]cyclopentane-1-carboxamide is sourced from PubChem (CID 58464716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).