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

C25H32FN5O2 — CID 58464659

IUPACtrans-(1S,2S)-2-[[5-fluoro-2-[4-[2-(1-methylpiperidin-4-yl)acetyl]anilino]pyrimidin-4-yl]methyl]cyclopentane-1-carboxamide
SMILESCN1CCC(CC(=O)c2ccc(Nc3ncc(F)c(C[C@@H]4CCC[C@@H]4C(N)=O)n3)cc2)CC1
InChIInChI=1S/C25H32FN5O2/c1-31-11-9-16(10-12-31)13-23(32)17-5-7-19(8-6-17)29-25-28-15-21(26)22(30-25)14-18-3-2-4-20(18)24(27)33/h5-8,15-16,18,20H,2-4,9-14H2,1H3,(H2,27,33)(H,28,29,30)/t18-,20-/m0/s1
InChIKeyJEWCGJCTOSTTKR-ICSRJNTNSA-N
MW453.56 g/mol
LogP3.72
Rot. Bonds8

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

trans-(1S,2S)-2-[[5-fluoro-2-[4-[2-(1-methylpiperidin-4-yl)acetyl]anilino]pyrimidin-4-yl]methyl]cyclopentane-1-carboxamide (PubChem CID 58464659) has the molecular formula C25H32FN5O2 and a molecular weight of 453.56 g/mol. Its IUPAC name is trans-(1S,2S)-2-[[5-fluoro-2-[4-[2-(1-methylpiperidin-4-yl)acetyl]anilino]pyrimidin-4-yl]methyl]cyclopentane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1S,2S)-2-[[5-fluoro-2-[4-[2-(1-methylpiperidin-4-yl)acetyl]anilino]pyrimidin-4-yl]methyl]cyclopentane-1-carboxamide
PubChem CID58464659
Molecular FormulaC25H32FN5O2
Molecular Weight453.56 g/mol
Exact Mass453.25
IUPAC Nametrans-(1S,2S)-2-[[5-fluoro-2-[4-[2-(1-methylpiperidin-4-yl)acetyl]anilino]pyrimidin-4-yl]methyl]cyclopentane-1-carboxamide
SMILESCN1CCC(CC(=O)c2ccc(Nc3ncc(F)c(C[C@@H]4CCC[C@@H]4C(N)=O)n3)cc2)CC1
InChIInChI=1S/C25H32FN5O2/c1-31-11-9-16(10-12-31)13-23(32)17-5-7-19(8-6-17)29-25-28-15-21(26)22(30-25)14-18-3-2-4-20(18)24(27)33/h5-8,15-16,18,20H,2-4,9-14H2,1H3,(H2,27,33)(H,28,29,30)/t18-,20-/m0/s1
InChIKeyJEWCGJCTOSTTKR-ICSRJNTNSA-N
XLogP3.72
TPSA101.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.56
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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-[[5-methyl-2-[4-(4-phenylbutanoyl)anilino]pyrimidin-4-yl]methyl]cyclopentane-1-carboxamide
CID 58464716
4-[[4-[[(1S,2S)-2-[(2-amino-2-oxoethyl)carbamoyl]cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide
CID 159941767
N-methyl-N-(1-methylpiperidin-4-yl)-4-[[4-[[(1S,2S)-2-[(1-methylpiperidin-4-yl)carbamoyl]cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
CID 158788863
4-[[4-[[(1S,2S)-2-carbamoylcyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methyl-N-phenylbenzamide
CID 58464612
N-methyl-N-(1-methylpiperidin-4-yl)-4-[[5-(trifluoromethyl)-4-[[(1S,2S)-2-(3,3,3-trifluoropropylcarbamoyl)cyclopentyl]methyl]pyrimidin-2-yl]amino]benzamide
CID 158215428
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-[[4-[[(1S,2S)-2-[2-(dimethylamino)ethylcarbamoyl]cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide
CID 157080121
4-[[4-[[(1S,2S)-2-[[2-(dimethylamino)-2-oxoethyl]carbamoyl]cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide
CID 157179899
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
[4-[[4-(cyclobutylmethyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone
CID 58464695
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-fluoro-2-[4-[2-(1-methylpiperidin-4-yl)acetyl]anilino]pyrimidin-4-yl]methyl]cyclopentane-1-carboxamide?
The IUPAC name of trans-(1S,2S)-2-[[5-fluoro-2-[4-[2-(1-methylpiperidin-4-yl)acetyl]anilino]pyrimidin-4-yl]methyl]cyclopentane-1-carboxamide (CID 58464659) is trans-(1S,2S)-2-[[5-fluoro-2-[4-[2-(1-methylpiperidin-4-yl)acetyl]anilino]pyrimidin-4-yl]methyl]cyclopentane-1-carboxamide.
What is the SMILES notation for trans-(1S,2S)-2-[[5-fluoro-2-[4-[2-(1-methylpiperidin-4-yl)acetyl]anilino]pyrimidin-4-yl]methyl]cyclopentane-1-carboxamide?
The canonical SMILES for trans-(1S,2S)-2-[[5-fluoro-2-[4-[2-(1-methylpiperidin-4-yl)acetyl]anilino]pyrimidin-4-yl]methyl]cyclopentane-1-carboxamide is CN1CCC(CC(=O)c2ccc(Nc3ncc(F)c(C[C@@H]4CCC[C@@H]4C(N)=O)n3)cc2)CC1.
What is the InChIKey of trans-(1S,2S)-2-[[5-fluoro-2-[4-[2-(1-methylpiperidin-4-yl)acetyl]anilino]pyrimidin-4-yl]methyl]cyclopentane-1-carboxamide?
The InChIKey is JEWCGJCTOSTTKR-ICSRJNTNSA-N. The full InChI is InChI=1S/C25H32FN5O2/c1-31-11-9-16(10-12-31)13-23(32)17-5-7-19(8-6-17)29-25-28-15-21(26)22(30-25)14-18-3-2-4-20(18)24(27)33/h5-8,15-16,18,20H,2-4,9-14H2,1H3,(H2,27,33)(H,28,29,30)/t18-,20-/m0/s1.
What are the key properties of trans-(1S,2S)-2-[[5-fluoro-2-[4-[2-(1-methylpiperidin-4-yl)acetyl]anilino]pyrimidin-4-yl]methyl]cyclopentane-1-carboxamide?
trans-(1S,2S)-2-[[5-fluoro-2-[4-[2-(1-methylpiperidin-4-yl)acetyl]anilino]pyrimidin-4-yl]methyl]cyclopentane-1-carboxamide has a molecular weight of 453.56 g/mol, XLogP of 3.72, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-2-[[5-fluoro-2-[4-[2-(1-methylpiperidin-4-yl)acetyl]anilino]pyrimidin-4-yl]methyl]cyclopentane-1-carboxamide is sourced from PubChem (CID 58464659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).