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

C25H31F3N6O2 — CID 58464555

IUPACtrans-(1S,2S)-N-methyl-2-[[2-[4-(4-methylpiperazine-1-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]cyclopentane-1-carboxamide
SMILESCNC(=O)[C@H]1CCC[C@H]1Cc1nc(Nc2ccc(C(=O)N3CCN(C)CC3)cc2)ncc1C(F)(F)F
InChIInChI=1S/C25H31F3N6O2/c1-29-22(35)19-5-3-4-17(19)14-21-20(25(26,27)28)15-30-24(32-21)31-18-8-6-16(7-9-18)23(36)34-12-10-33(2)11-13-34/h6-9,15,17,19H,3-5,10-14H2,1-2H3,(H,29,35)(H,30,31,32)/t17-,19-/m0/s1
InChIKeyRFIYECSEDYNDEY-HKUYNNGSSA-N
MW504.56 g/mol
LogP3.33
Rot. Bonds6

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

trans-(1S,2S)-N-methyl-2-[[2-[4-(4-methylpiperazine-1-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]cyclopentane-1-carboxamide (PubChem CID 58464555) has the molecular formula C25H31F3N6O2 and a molecular weight of 504.56 g/mol. Its IUPAC name is trans-(1S,2S)-N-methyl-2-[[2-[4-(4-methylpiperazine-1-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]cyclopentane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1S,2S)-N-methyl-2-[[2-[4-(4-methylpiperazine-1-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]cyclopentane-1-carboxamide
PubChem CID58464555
Molecular FormulaC25H31F3N6O2
Molecular Weight504.56 g/mol
Exact Mass504.25
IUPAC Nametrans-(1S,2S)-N-methyl-2-[[2-[4-(4-methylpiperazine-1-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]cyclopentane-1-carboxamide
SMILESCNC(=O)[C@H]1CCC[C@H]1Cc1nc(Nc2ccc(C(=O)N3CCN(C)CC3)cc2)ncc1C(F)(F)F
InChIInChI=1S/C25H31F3N6O2/c1-29-22(35)19-5-3-4-17(19)14-21-20(25(26,27)28)15-30-24(32-21)31-18-8-6-16(7-9-18)23(36)34-12-10-33(2)11-13-34/h6-9,15,17,19H,3-5,10-14H2,1-2H3,(H,29,35)(H,30,31,32)/t17-,19-/m0/s1
InChIKeyRFIYECSEDYNDEY-HKUYNNGSSA-N
XLogP3.33
TPSA90.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.56
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze trans-(1S,2S)-N-methyl-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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2-(2-aminopyrimidin-4-yl)-7-(propan-2-yl)-1H,4H,5H,6H,7H-pyrrolo[3,2-c]pyridin-4-one
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CID 16118737
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CID 16113377
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
2-(2-aminopyrimidin-4-yl)-7-phenyl-1H,4H,5H,6H,7H-pyrrolo[3,2-c]pyridin-4-one
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Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-N-methyl-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-methyl-2-[[2-[4-(4-methylpiperazine-1-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]cyclopentane-1-carboxamide (CID 58464555) is trans-(1S,2S)-N-methyl-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-methyl-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-methyl-2-[[2-[4-(4-methylpiperazine-1-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]cyclopentane-1-carboxamide is CNC(=O)[C@H]1CCC[C@H]1Cc1nc(Nc2ccc(C(=O)N3CCN(C)CC3)cc2)ncc1C(F)(F)F.
What is the InChIKey of trans-(1S,2S)-N-methyl-2-[[2-[4-(4-methylpiperazine-1-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]cyclopentane-1-carboxamide?
The InChIKey is RFIYECSEDYNDEY-HKUYNNGSSA-N. The full InChI is InChI=1S/C25H31F3N6O2/c1-29-22(35)19-5-3-4-17(19)14-21-20(25(26,27)28)15-30-24(32-21)31-18-8-6-16(7-9-18)23(36)34-12-10-33(2)11-13-34/h6-9,15,17,19H,3-5,10-14H2,1-2H3,(H,29,35)(H,30,31,32)/t17-,19-/m0/s1.
What are the key properties of trans-(1S,2S)-N-methyl-2-[[2-[4-(4-methylpiperazine-1-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]cyclopentane-1-carboxamide?
trans-(1S,2S)-N-methyl-2-[[2-[4-(4-methylpiperazine-1-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]cyclopentane-1-carboxamide has a molecular weight of 504.56 g/mol, XLogP of 3.33, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-N-methyl-2-[[2-[4-(4-methylpiperazine-1-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]cyclopentane-1-carboxamide is sourced from PubChem (CID 58464555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).