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

C26H30ClFN6O2 — CID 58770362

IUPAC4-[[2-(5-chloro-2-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]amino]-N-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propyl]pyridine-3-carboxamide
SMILESCC(C)c1cnc(-c2cc(Cl)ccc2F)nc1Nc1ccncc1C(=O)NCCCN1CC[C@@H](O)C1
InChIInChI=1S/C26H30ClFN6O2/c1-16(2)20-14-31-24(19-12-17(27)4-5-22(19)28)33-25(20)32-23-6-9-29-13-21(23)26(36)30-8-3-10-34-11-7-18(35)15-34/h4-6,9,12-14,16,18,35H,3,7-8,10-11,15H2,1-2H3,(H,30,36)(H,29,31,32,33)/t18-/m1/s1
InChIKeyPMKXAFFEJAXNNF-GOSISDBHSA-N
MW513.02 g/mol
LogP4.38
Rot. Bonds9

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

4-[[2-(5-chloro-2-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]amino]-N-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propyl]pyridine-3-carboxamide (PubChem CID 58770362) has the molecular formula C26H30ClFN6O2 and a molecular weight of 513.02 g/mol. Its IUPAC name is 4-[[2-(5-chloro-2-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]amino]-N-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name4-[[2-(5-chloro-2-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]amino]-N-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propyl]pyridine-3-carboxamide
PubChem CID58770362
Molecular FormulaC26H30ClFN6O2
Molecular Weight513.02 g/mol
Exact Mass512.21
IUPAC Name4-[[2-(5-chloro-2-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]amino]-N-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propyl]pyridine-3-carboxamide
SMILESCC(C)c1cnc(-c2cc(Cl)ccc2F)nc1Nc1ccncc1C(=O)NCCCN1CC[C@@H](O)C1
InChIInChI=1S/C26H30ClFN6O2/c1-16(2)20-14-31-24(19-12-17(27)4-5-22(19)28)33-25(20)32-23-6-9-29-13-21(23)26(36)30-8-3-10-34-11-7-18(35)15-34/h4-6,9,12-14,16,18,35H,3,7-8,10-11,15H2,1-2H3,(H,30,36)(H,29,31,32,33)/t18-/m1/s1
InChIKeyPMKXAFFEJAXNNF-GOSISDBHSA-N
XLogP4.38
TPSA103.27 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.02
LogP ≤ 54.38
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-[(3R)-3-hydroxypyrrolidin-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-[(3R)-3-hydroxypyrrolidin-1-yl]propyl]pyridine-3-carboxamide (CID 58770362) is 4-[[2-(5-chloro-2-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]amino]-N-[3-[(3R)-3-hydroxypyrrolidin-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-[(3R)-3-hydroxypyrrolidin-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-[(3R)-3-hydroxypyrrolidin-1-yl]propyl]pyridine-3-carboxamide is CC(C)c1cnc(-c2cc(Cl)ccc2F)nc1Nc1ccncc1C(=O)NCCCN1CC[C@@H](O)C1.
What is the InChIKey of 4-[[2-(5-chloro-2-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]amino]-N-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propyl]pyridine-3-carboxamide?
The InChIKey is PMKXAFFEJAXNNF-GOSISDBHSA-N. The full InChI is InChI=1S/C26H30ClFN6O2/c1-16(2)20-14-31-24(19-12-17(27)4-5-22(19)28)33-25(20)32-23-6-9-29-13-21(23)26(36)30-8-3-10-34-11-7-18(35)15-34/h4-6,9,12-14,16,18,35H,3,7-8,10-11,15H2,1-2H3,(H,30,36)(H,29,31,32,33)/t18-/m1/s1.
What are the key properties of 4-[[2-(5-chloro-2-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]amino]-N-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propyl]pyridine-3-carboxamide?
4-[[2-(5-chloro-2-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]amino]-N-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propyl]pyridine-3-carboxamide has a molecular weight of 513.02 g/mol, XLogP of 4.38, 9 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-[(3R)-3-hydroxypyrrolidin-1-yl]propyl]pyridine-3-carboxamide is sourced from PubChem (CID 58770362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).