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

C27H32ClFN6O2 — CID 11656618

IUPAC4-[[2-(5-chloro-2-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]amino]-N-[3-[2-(hydroxymethyl)pyrrolidin-1-yl]propyl]pyridine-3-carboxamide
SMILESCC(C)c1cnc(-c2cc(Cl)ccc2F)nc1Nc1ccncc1C(=O)NCCCN1CCCC1CO
InChIInChI=1S/C27H32ClFN6O2/c1-17(2)21-15-32-25(20-13-18(28)6-7-23(20)29)34-26(21)33-24-8-10-30-14-22(24)27(37)31-9-4-12-35-11-3-5-19(35)16-36/h6-8,10,13-15,17,19,36H,3-5,9,11-12,16H2,1-2H3,(H,31,37)(H,30,32,33,34)
InChIKeyXNERTPQWYYTSQM-UHFFFAOYSA-N
MW527.04 g/mol
LogP4.77
Rot. Bonds10

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

4-[[2-(5-chloro-2-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]amino]-N-[3-[2-(hydroxymethyl)pyrrolidin-1-yl]propyl]pyridine-3-carboxamide (PubChem CID 11656618) has the molecular formula C27H32ClFN6O2 and a molecular weight of 527.04 g/mol. Its IUPAC name is 4-[[2-(5-chloro-2-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]amino]-N-[3-[2-(hydroxymethyl)pyrrolidin-1-yl]propyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name4-[[2-(5-chloro-2-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]amino]-N-[3-[2-(hydroxymethyl)pyrrolidin-1-yl]propyl]pyridine-3-carboxamide
PubChem CID11656618
Molecular FormulaC27H32ClFN6O2
Molecular Weight527.04 g/mol
Exact Mass526.23
IUPAC Name4-[[2-(5-chloro-2-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]amino]-N-[3-[2-(hydroxymethyl)pyrrolidin-1-yl]propyl]pyridine-3-carboxamide
SMILESCC(C)c1cnc(-c2cc(Cl)ccc2F)nc1Nc1ccncc1C(=O)NCCCN1CCCC1CO
InChIInChI=1S/C27H32ClFN6O2/c1-17(2)21-15-32-25(20-13-18(28)6-7-23(20)29)34-26(21)33-24-8-10-30-14-22(24)27(37)31-9-4-12-35-11-3-5-19(35)16-36/h6-8,10,13-15,17,19,36H,3-5,9,11-12,16H2,1-2H3,(H,31,37)(H,30,32,33,34)
InChIKeyXNERTPQWYYTSQM-UHFFFAOYSA-N
XLogP4.77
TPSA103.27 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.04
LogP ≤ 54.77
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-[2-(hydroxymethyl)pyrrolidin-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-[2-(hydroxymethyl)pyrrolidin-1-yl]propyl]pyridine-3-carboxamide (CID 11656618) is 4-[[2-(5-chloro-2-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]amino]-N-[3-[2-(hydroxymethyl)pyrrolidin-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-[2-(hydroxymethyl)pyrrolidin-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-[2-(hydroxymethyl)pyrrolidin-1-yl]propyl]pyridine-3-carboxamide is CC(C)c1cnc(-c2cc(Cl)ccc2F)nc1Nc1ccncc1C(=O)NCCCN1CCCC1CO.
What is the InChIKey of 4-[[2-(5-chloro-2-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]amino]-N-[3-[2-(hydroxymethyl)pyrrolidin-1-yl]propyl]pyridine-3-carboxamide?
The InChIKey is XNERTPQWYYTSQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32ClFN6O2/c1-17(2)21-15-32-25(20-13-18(28)6-7-23(20)29)34-26(21)33-24-8-10-30-14-22(24)27(37)31-9-4-12-35-11-3-5-19(35)16-36/h6-8,10,13-15,17,19,36H,3-5,9,11-12,16H2,1-2H3,(H,31,37)(H,30,32,33,34).
What are the key properties of 4-[[2-(5-chloro-2-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]amino]-N-[3-[2-(hydroxymethyl)pyrrolidin-1-yl]propyl]pyridine-3-carboxamide?
4-[[2-(5-chloro-2-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]amino]-N-[3-[2-(hydroxymethyl)pyrrolidin-1-yl]propyl]pyridine-3-carboxamide has a molecular weight of 527.04 g/mol, XLogP of 4.77, 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-[2-(hydroxymethyl)pyrrolidin-1-yl]propyl]pyridine-3-carboxamide is sourced from PubChem (CID 11656618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).