4-[[2-(5-chloro-2-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]amino]-N-[3-[(2S)-2-(methylcarbamoyl)piperidin-1-yl]propyl]pyridine-3-carboxamide

C29H35ClFN7O2 — CID 58770486

IUPAC4-[[2-(5-chloro-2-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]amino]-N-[3-[(2S)-2-(methylcarbamoyl)piperidin-1-yl]propyl]pyridine-3-carboxamide
SMILESCNC(=O)[C@@H]1CCCCN1CCCNC(=O)c1cnccc1Nc1nc(-c2cc(Cl)ccc2F)ncc1C(C)C
InChIInChI=1S/C29H35ClFN7O2/c1-18(2)21-17-35-26(20-15-19(30)8-9-23(20)31)37-27(21)36-24-10-12-33-16-22(24)28(39)34-11-6-14-38-13-5-4-7-25(38)29(40)32-3/h8-10,12,15-18,25H,4-7,11,13-14H2,1-3H3,(H,32,40)(H,34,39)(H,33,35,36,37)/t25-/m0/s1
InChIKeySAHVSTDMMCJIJO-VWLOTQADSA-N
MW568.10 g/mol
LogP4.92
Rot. Bonds10

About 4-[[2-(5-chloro-2-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]amino]-N-[3-[(2S)-2-(methylcarbamoyl)piperidin-1-yl]propyl]pyridine-3-carboxamide

4-[[2-(5-chloro-2-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]amino]-N-[3-[(2S)-2-(methylcarbamoyl)piperidin-1-yl]propyl]pyridine-3-carboxamide (PubChem CID 58770486) has the molecular formula C29H35ClFN7O2 and a molecular weight of 568.10 g/mol. Its IUPAC name is 4-[[2-(5-chloro-2-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]amino]-N-[3-[(2S)-2-(methylcarbamoyl)piperidin-1-yl]propyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name4-[[2-(5-chloro-2-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]amino]-N-[3-[(2S)-2-(methylcarbamoyl)piperidin-1-yl]propyl]pyridine-3-carboxamide
PubChem CID58770486
Molecular FormulaC29H35ClFN7O2
Molecular Weight568.10 g/mol
Exact Mass567.25
IUPAC Name4-[[2-(5-chloro-2-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]amino]-N-[3-[(2S)-2-(methylcarbamoyl)piperidin-1-yl]propyl]pyridine-3-carboxamide
SMILESCNC(=O)[C@@H]1CCCCN1CCCNC(=O)c1cnccc1Nc1nc(-c2cc(Cl)ccc2F)ncc1C(C)C
InChIInChI=1S/C29H35ClFN7O2/c1-18(2)21-17-35-26(20-15-19(30)8-9-23(20)31)37-27(21)36-24-10-12-33-16-22(24)28(39)34-11-6-14-38-13-5-4-7-25(38)29(40)32-3/h8-10,12,15-18,25H,4-7,11,13-14H2,1-3H3,(H,32,40)(H,34,39)(H,33,35,36,37)/t25-/m0/s1
InChIKeySAHVSTDMMCJIJO-VWLOTQADSA-N
XLogP4.92
TPSA112.14 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.10
LogP ≤ 54.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-(5-chloro-2-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]amino]-N-[3-[(2S)-2-(methylcarbamoyl)piperidin-1-yl]propyl]pyridine-3-carboxamide?
The IUPAC name of 4-[[2-(5-chloro-2-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]amino]-N-[3-[(2S)-2-(methylcarbamoyl)piperidin-1-yl]propyl]pyridine-3-carboxamide (CID 58770486) is 4-[[2-(5-chloro-2-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]amino]-N-[3-[(2S)-2-(methylcarbamoyl)piperidin-1-yl]propyl]pyridine-3-carboxamide.
What is the SMILES notation for 4-[[2-(5-chloro-2-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]amino]-N-[3-[(2S)-2-(methylcarbamoyl)piperidin-1-yl]propyl]pyridine-3-carboxamide?
The canonical SMILES for 4-[[2-(5-chloro-2-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]amino]-N-[3-[(2S)-2-(methylcarbamoyl)piperidin-1-yl]propyl]pyridine-3-carboxamide is CNC(=O)[C@@H]1CCCCN1CCCNC(=O)c1cnccc1Nc1nc(-c2cc(Cl)ccc2F)ncc1C(C)C.
What is the InChIKey of 4-[[2-(5-chloro-2-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]amino]-N-[3-[(2S)-2-(methylcarbamoyl)piperidin-1-yl]propyl]pyridine-3-carboxamide?
The InChIKey is SAHVSTDMMCJIJO-VWLOTQADSA-N. The full InChI is InChI=1S/C29H35ClFN7O2/c1-18(2)21-17-35-26(20-15-19(30)8-9-23(20)31)37-27(21)36-24-10-12-33-16-22(24)28(39)34-11-6-14-38-13-5-4-7-25(38)29(40)32-3/h8-10,12,15-18,25H,4-7,11,13-14H2,1-3H3,(H,32,40)(H,34,39)(H,33,35,36,37)/t25-/m0/s1.
What are the key properties of 4-[[2-(5-chloro-2-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]amino]-N-[3-[(2S)-2-(methylcarbamoyl)piperidin-1-yl]propyl]pyridine-3-carboxamide?
4-[[2-(5-chloro-2-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]amino]-N-[3-[(2S)-2-(methylcarbamoyl)piperidin-1-yl]propyl]pyridine-3-carboxamide has a molecular weight of 568.10 g/mol, XLogP of 4.92, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(5-chloro-2-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]amino]-N-[3-[(2S)-2-(methylcarbamoyl)piperidin-1-yl]propyl]pyridine-3-carboxamide is sourced from PubChem (CID 58770486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).