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

C27H33F3N6O2 — CID 58464575

IUPACtrans-(1S,2S)-N-cyclopropyl-2-[[2-[4-(4-methylpiperazine-1-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]cyclopentane-1-carboxamide
SMILESCN1CCN(C(=O)c2ccc(Nc3ncc(C(F)(F)F)c(C[C@@H]4CCC[C@@H]4C(=O)NC4CC4)n3)cc2)CC1
InChIInChI=1S/C27H33F3N6O2/c1-35-11-13-36(14-12-35)25(38)17-5-7-20(8-6-17)33-26-31-16-22(27(28,29)30)23(34-26)15-18-3-2-4-21(18)24(37)32-19-9-10-19/h5-8,16,18-19,21H,2-4,9-15H2,1H3,(H,32,37)(H,31,33,34)/t18-,21-/m0/s1
InChIKeyCFJLEEWALVJHPE-RXVVDRJESA-N
MW530.60 g/mol
LogP3.86
Rot. Bonds7

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

trans-(1S,2S)-N-cyclopropyl-2-[[2-[4-(4-methylpiperazine-1-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]cyclopentane-1-carboxamide (PubChem CID 58464575) has the molecular formula C27H33F3N6O2 and a molecular weight of 530.60 g/mol. Its IUPAC name is trans-(1S,2S)-N-cyclopropyl-2-[[2-[4-(4-methylpiperazine-1-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]cyclopentane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1S,2S)-N-cyclopropyl-2-[[2-[4-(4-methylpiperazine-1-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]cyclopentane-1-carboxamide
PubChem CID58464575
Molecular FormulaC27H33F3N6O2
Molecular Weight530.60 g/mol
Exact Mass530.26
IUPAC Nametrans-(1S,2S)-N-cyclopropyl-2-[[2-[4-(4-methylpiperazine-1-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]cyclopentane-1-carboxamide
SMILESCN1CCN(C(=O)c2ccc(Nc3ncc(C(F)(F)F)c(C[C@@H]4CCC[C@@H]4C(=O)NC4CC4)n3)cc2)CC1
InChIInChI=1S/C27H33F3N6O2/c1-35-11-13-36(14-12-35)25(38)17-5-7-20(8-6-17)33-26-31-16-22(27(28,29)30)23(34-26)15-18-3-2-4-21(18)24(37)32-19-9-10-19/h5-8,16,18-19,21H,2-4,9-15H2,1H3,(H,32,37)(H,31,33,34)/t18-,21-/m0/s1
InChIKeyCFJLEEWALVJHPE-RXVVDRJESA-N
XLogP3.86
TPSA90.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.60
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze trans-(1S,2S)-N-cyclopropyl-2-[[2-[4-(4-methylpiperazine-1-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]cyclopentane-1-carboxamide with MolForge

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Related Compounds

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4-(4-Fluorophenyl)-1-methyl-5-(2-{[(1S)-1-phenylethyl]amino}pyrimidin-4-YL)-2-piperidin-4-YL-1,2-dihydro-3H-pyrazol-3-one
CID 5326958
4-{[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-5,6,7,8-tetrahydropteridin-2-yl]amino}-N-(1-methylpiperidin-4-yl)benzamide
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N-(2-amino-5-pyrimidinyl)-2-methyl-5-(((3-(trifluoromethyl)phenyl)carbonyl)amino)benzamide
CID 15950748
Aminopyrimidine amide urea, 23a
CID 16118603
Aminopyrimidine amide, 13d
CID 16118739
2-(2-aminopyrimidin-4-yl)-1-(4,4,4-trifluorobutyl)-1H,4H,5H,6H,7H-pyrrolo[3,2-c]pyridin-4-one
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3-{6-[(3R,4S)-3-amino-4-(2,4,5-trifluorophenyl)pyrrolidin-1-yl]pyrimidin-4-yl}-N,N-dimethylbenzamide
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N-{5-[2-(Methylamino)pyrimidin-4-Yl]-2-Oxo-1,2-Dihydropyridin-3-Yl}-4-(Piperidin-1-Yl)benzamide
CID 52936531
6-cyclopropyl-N-[2-(methylcarbamoyl)phenyl]-3-(pyrimidin-5-ylamino)pyridine-2-carboxamide
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Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-N-cyclopropyl-2-[[2-[4-(4-methylpiperazine-1-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]cyclopentane-1-carboxamide?
The IUPAC name of trans-(1S,2S)-N-cyclopropyl-2-[[2-[4-(4-methylpiperazine-1-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]cyclopentane-1-carboxamide (CID 58464575) is trans-(1S,2S)-N-cyclopropyl-2-[[2-[4-(4-methylpiperazine-1-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]cyclopentane-1-carboxamide.
What is the SMILES notation for trans-(1S,2S)-N-cyclopropyl-2-[[2-[4-(4-methylpiperazine-1-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]cyclopentane-1-carboxamide?
The canonical SMILES for trans-(1S,2S)-N-cyclopropyl-2-[[2-[4-(4-methylpiperazine-1-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]cyclopentane-1-carboxamide is CN1CCN(C(=O)c2ccc(Nc3ncc(C(F)(F)F)c(C[C@@H]4CCC[C@@H]4C(=O)NC4CC4)n3)cc2)CC1.
What is the InChIKey of trans-(1S,2S)-N-cyclopropyl-2-[[2-[4-(4-methylpiperazine-1-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]cyclopentane-1-carboxamide?
The InChIKey is CFJLEEWALVJHPE-RXVVDRJESA-N. The full InChI is InChI=1S/C27H33F3N6O2/c1-35-11-13-36(14-12-35)25(38)17-5-7-20(8-6-17)33-26-31-16-22(27(28,29)30)23(34-26)15-18-3-2-4-21(18)24(37)32-19-9-10-19/h5-8,16,18-19,21H,2-4,9-15H2,1H3,(H,32,37)(H,31,33,34)/t18-,21-/m0/s1.
What are the key properties of trans-(1S,2S)-N-cyclopropyl-2-[[2-[4-(4-methylpiperazine-1-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]cyclopentane-1-carboxamide?
trans-(1S,2S)-N-cyclopropyl-2-[[2-[4-(4-methylpiperazine-1-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]cyclopentane-1-carboxamide has a molecular weight of 530.60 g/mol, XLogP of 3.86, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-N-cyclopropyl-2-[[2-[4-(4-methylpiperazine-1-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]cyclopentane-1-carboxamide is sourced from PubChem (CID 58464575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).