1-methylpiperidin-4-amine;methyl 5-[[4-[[(1R,2S)-2-(propan-2-ylcarbamoyl)cyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyridine-2-carboxylate

C27H39F3N8O3 — CID 68699245

IUPAC1-methylpiperidin-4-amine;methyl 5-[[4-[[(1R,2S)-2-(propan-2-ylcarbamoyl)cyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyridine-2-carboxylate
SMILESCN1CCC(N)CC1.COC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(N[C@@H]3CCC[C@@H]3C(=O)NC(C)C)n2)cn1
InChIInChI=1S/C21H25F3N6O3.C6H14N2/c1-11(2)27-18(31)13-5-4-6-15(13)29-17-14(21(22,23)24)10-26-20(30-17)28-12-7-8-16(25-9-12)19(32)33-3;1-8-4-2-6(7)3-5-8/h7-11,13,15H,4-6H2,1-3H3,(H,27,31)(H2,26,28,29,30);6H,2-5,7H2,1H3/t13-,15+;/m0./s1
InChIKeyPSEMETBVBDYNOJ-NQQJLSKUSA-N
MW580.66 g/mol
LogP3.57
Rot. Bonds7

About 1-methylpiperidin-4-amine;methyl 5-[[4-[[(1R,2S)-2-(propan-2-ylcarbamoyl)cyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyridine-2-carboxylate

1-methylpiperidin-4-amine;methyl 5-[[4-[[(1R,2S)-2-(propan-2-ylcarbamoyl)cyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyridine-2-carboxylate (PubChem CID 68699245) has the molecular formula C27H39F3N8O3 and a molecular weight of 580.66 g/mol. Its IUPAC name is 1-methylpiperidin-4-amine;methyl 5-[[4-[[(1R,2S)-2-(propan-2-ylcarbamoyl)cyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyridine-2-carboxylate.

Molecular Properties

Compound Name1-methylpiperidin-4-amine;methyl 5-[[4-[[(1R,2S)-2-(propan-2-ylcarbamoyl)cyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyridine-2-carboxylate
PubChem CID68699245
Molecular FormulaC27H39F3N8O3
Molecular Weight580.66 g/mol
Exact Mass580.31
IUPAC Name1-methylpiperidin-4-amine;methyl 5-[[4-[[(1R,2S)-2-(propan-2-ylcarbamoyl)cyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyridine-2-carboxylate
SMILESCN1CCC(N)CC1.COC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(N[C@@H]3CCC[C@@H]3C(=O)NC(C)C)n2)cn1
InChIInChI=1S/C21H25F3N6O3.C6H14N2/c1-11(2)27-18(31)13-5-4-6-15(13)29-17-14(21(22,23)24)10-26-20(30-17)28-12-7-8-16(25-9-12)19(32)33-3;1-8-4-2-6(7)3-5-8/h7-11,13,15H,4-6H2,1-3H3,(H,27,31)(H2,26,28,29,30);6H,2-5,7H2,1H3/t13-,15+;/m0./s1
InChIKeyPSEMETBVBDYNOJ-NQQJLSKUSA-N
XLogP3.57
TPSA147.39 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.66
LogP ≤ 53.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze 1-methylpiperidin-4-amine;methyl 5-[[4-[[(1R,2S)-2-(propan-2-ylcarbamoyl)cyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyridine-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-methylpiperidin-4-amine;methyl 5-[[4-[[(1R,2S)-2-(propan-2-ylcarbamoyl)cyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyridine-2-carboxylate?
The IUPAC name of 1-methylpiperidin-4-amine;methyl 5-[[4-[[(1R,2S)-2-(propan-2-ylcarbamoyl)cyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyridine-2-carboxylate (CID 68699245) is 1-methylpiperidin-4-amine;methyl 5-[[4-[[(1R,2S)-2-(propan-2-ylcarbamoyl)cyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyridine-2-carboxylate.
What is the SMILES notation for 1-methylpiperidin-4-amine;methyl 5-[[4-[[(1R,2S)-2-(propan-2-ylcarbamoyl)cyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyridine-2-carboxylate?
The canonical SMILES for 1-methylpiperidin-4-amine;methyl 5-[[4-[[(1R,2S)-2-(propan-2-ylcarbamoyl)cyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyridine-2-carboxylate is CN1CCC(N)CC1.COC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(N[C@@H]3CCC[C@@H]3C(=O)NC(C)C)n2)cn1.
What is the InChIKey of 1-methylpiperidin-4-amine;methyl 5-[[4-[[(1R,2S)-2-(propan-2-ylcarbamoyl)cyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyridine-2-carboxylate?
The InChIKey is PSEMETBVBDYNOJ-NQQJLSKUSA-N. The full InChI is InChI=1S/C21H25F3N6O3.C6H14N2/c1-11(2)27-18(31)13-5-4-6-15(13)29-17-14(21(22,23)24)10-26-20(30-17)28-12-7-8-16(25-9-12)19(32)33-3;1-8-4-2-6(7)3-5-8/h7-11,13,15H,4-6H2,1-3H3,(H,27,31)(H2,26,28,29,30);6H,2-5,7H2,1H3/t13-,15+;/m0./s1.
What are the key properties of 1-methylpiperidin-4-amine;methyl 5-[[4-[[(1R,2S)-2-(propan-2-ylcarbamoyl)cyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyridine-2-carboxylate?
1-methylpiperidin-4-amine;methyl 5-[[4-[[(1R,2S)-2-(propan-2-ylcarbamoyl)cyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyridine-2-carboxylate has a molecular weight of 580.66 g/mol, XLogP of 3.57, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylpiperidin-4-amine;methyl 5-[[4-[[(1R,2S)-2-(propan-2-ylcarbamoyl)cyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyridine-2-carboxylate is sourced from PubChem (CID 68699245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).