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

C24H29N7O2 — CID 58464693

IUPACtrans-(1S,2S)-2-[[5-cyano-2-[4-(4-methylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]methyl]cyclopentane-1-carboxamide
SMILESCN1CCN(C(=O)c2ccc(Nc3ncc(C#N)c(C[C@@H]4CCC[C@@H]4C(N)=O)n3)cc2)CC1
InChIInChI=1S/C24H29N7O2/c1-30-9-11-31(12-10-30)23(33)16-5-7-19(8-6-16)28-24-27-15-18(14-25)21(29-24)13-17-3-2-4-20(17)22(26)32/h5-8,15,17,20H,2-4,9-13H2,1H3,(H2,26,32)(H,27,28,29)/t17-,20-/m0/s1
InChIKeyUTKJORHBWVEEBM-PXNSSMCTSA-N
MW447.54 g/mol
LogP1.92
Rot. Bonds6

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

trans-(1S,2S)-2-[[5-cyano-2-[4-(4-methylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]methyl]cyclopentane-1-carboxamide (PubChem CID 58464693) has the molecular formula C24H29N7O2 and a molecular weight of 447.54 g/mol. Its IUPAC name is trans-(1S,2S)-2-[[5-cyano-2-[4-(4-methylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]methyl]cyclopentane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1S,2S)-2-[[5-cyano-2-[4-(4-methylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]methyl]cyclopentane-1-carboxamide
PubChem CID58464693
Molecular FormulaC24H29N7O2
Molecular Weight447.54 g/mol
Exact Mass447.24
IUPAC Nametrans-(1S,2S)-2-[[5-cyano-2-[4-(4-methylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]methyl]cyclopentane-1-carboxamide
SMILESCN1CCN(C(=O)c2ccc(Nc3ncc(C#N)c(C[C@@H]4CCC[C@@H]4C(N)=O)n3)cc2)CC1
InChIInChI=1S/C24H29N7O2/c1-30-9-11-31(12-10-30)23(33)16-5-7-19(8-6-16)28-24-27-15-18(14-25)21(29-24)13-17-3-2-4-20(17)22(26)32/h5-8,15,17,20H,2-4,9-13H2,1H3,(H2,26,32)(H,27,28,29)/t17-,20-/m0/s1
InChIKeyUTKJORHBWVEEBM-PXNSSMCTSA-N
XLogP1.92
TPSA128.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.54
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[5-cyano-2-[4-(4-methylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]amino]cyclopentane-1-carboxamide
CID 69494697
2-[[5-(2-cyclopropylethynyl)-2-[4-(4-methylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]amino]cyclopentane-1-carboxamide
CID 69494700
cis-(1S,2R)-2-[[5-(2-cyclopropylethynyl)-2-[4-(4-methylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]amino]cyclopentane-1-carboxamide
CID 58809825
trans-(1S,2S)-2-[[5-fluoro-2-[4-[2-(1-methylpiperidin-4-yl)acetyl]anilino]pyrimidin-4-yl]methyl]cyclopentane-1-carboxamide
CID 58464659
[4-[[4-(cyclobutylmethyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone
CID 58464695
4-[[4-[[(1R,2S)-2-carbamoylcyclopentyl]amino]-5-cyanopyrimidin-2-yl]amino]benzoic acid
CID 58809888
[4-[[4-(cyclopentylmethyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone
CID 58464688
4-[[4-[[(1S,2S)-2-(cyanomethylcarbamoyl)cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide
CID 159491664
[4-[(5-bromo-4-methylpyrimidin-2-yl)amino]phenyl]-(4-methylpiperazin-1-yl)methanone
CID 143387714
trans-(1S,2S)-2-[[5-methyl-2-[4-(4-phenylbutanoyl)anilino]pyrimidin-4-yl]methyl]cyclopentane-1-carboxamide
CID 58464716
4-[[4-[[(1S,2S)-2-carbamoylcyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methyl-N-phenylbenzamide
CID 58464612
trans-(1S,2S)-2-[[2-[4-(dimethylsulfamoyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]cyclopentane-1-carboxamide
CID 58464637

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-[[5-cyano-2-[4-(4-methylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]methyl]cyclopentane-1-carboxamide?
The IUPAC name of trans-(1S,2S)-2-[[5-cyano-2-[4-(4-methylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]methyl]cyclopentane-1-carboxamide (CID 58464693) is trans-(1S,2S)-2-[[5-cyano-2-[4-(4-methylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]methyl]cyclopentane-1-carboxamide.
What is the SMILES notation for trans-(1S,2S)-2-[[5-cyano-2-[4-(4-methylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]methyl]cyclopentane-1-carboxamide?
The canonical SMILES for trans-(1S,2S)-2-[[5-cyano-2-[4-(4-methylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]methyl]cyclopentane-1-carboxamide is CN1CCN(C(=O)c2ccc(Nc3ncc(C#N)c(C[C@@H]4CCC[C@@H]4C(N)=O)n3)cc2)CC1.
What is the InChIKey of trans-(1S,2S)-2-[[5-cyano-2-[4-(4-methylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]methyl]cyclopentane-1-carboxamide?
The InChIKey is UTKJORHBWVEEBM-PXNSSMCTSA-N. The full InChI is InChI=1S/C24H29N7O2/c1-30-9-11-31(12-10-30)23(33)16-5-7-19(8-6-16)28-24-27-15-18(14-25)21(29-24)13-17-3-2-4-20(17)22(26)32/h5-8,15,17,20H,2-4,9-13H2,1H3,(H2,26,32)(H,27,28,29)/t17-,20-/m0/s1.
What are the key properties of trans-(1S,2S)-2-[[5-cyano-2-[4-(4-methylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]methyl]cyclopentane-1-carboxamide?
trans-(1S,2S)-2-[[5-cyano-2-[4-(4-methylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]methyl]cyclopentane-1-carboxamide has a molecular weight of 447.54 g/mol, XLogP of 1.92, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-2-[[5-cyano-2-[4-(4-methylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]methyl]cyclopentane-1-carboxamide is sourced from PubChem (CID 58464693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).