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

C24H25ClFN5O2 — CID 11951157

IUPAC4-[[2-(5-chloro-2-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]amino]-N-[(1R,2R)-2-hydroxycyclopentyl]pyridine-3-carboxamide
SMILESCC(C)c1cnc(-c2cc(Cl)ccc2F)nc1Nc1ccncc1C(=O)N[C@@H]1CCC[C@H]1O
InChIInChI=1S/C24H25ClFN5O2/c1-13(2)16-12-28-22(15-10-14(25)6-7-18(15)26)31-23(16)29-19-8-9-27-11-17(19)24(33)30-20-4-3-5-21(20)32/h6-13,20-21,32H,3-5H2,1-2H3,(H,30,33)(H,27,28,29,31)/t20-,21-/m1/s1
InChIKeyXJDNTAQOWQPLPJ-NHCUHLMSSA-N
MW469.95 g/mol
LogP4.84
Rot. Bonds6

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

4-[[2-(5-chloro-2-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]amino]-N-[(1R,2R)-2-hydroxycyclopentyl]pyridine-3-carboxamide (PubChem CID 11951157) has the molecular formula C24H25ClFN5O2 and a molecular weight of 469.95 g/mol. Its IUPAC name is 4-[[2-(5-chloro-2-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]amino]-N-[(1R,2R)-2-hydroxycyclopentyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name4-[[2-(5-chloro-2-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]amino]-N-[(1R,2R)-2-hydroxycyclopentyl]pyridine-3-carboxamide
PubChem CID11951157
Molecular FormulaC24H25ClFN5O2
Molecular Weight469.95 g/mol
Exact Mass469.17
IUPAC Name4-[[2-(5-chloro-2-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]amino]-N-[(1R,2R)-2-hydroxycyclopentyl]pyridine-3-carboxamide
SMILESCC(C)c1cnc(-c2cc(Cl)ccc2F)nc1Nc1ccncc1C(=O)N[C@@H]1CCC[C@H]1O
InChIInChI=1S/C24H25ClFN5O2/c1-13(2)16-12-28-22(15-10-14(25)6-7-18(15)26)31-23(16)29-19-8-9-27-11-17(19)24(33)30-20-4-3-5-21(20)32/h6-13,20-21,32H,3-5H2,1-2H3,(H,30,33)(H,27,28,29,31)/t20-,21-/m1/s1
InChIKeyXJDNTAQOWQPLPJ-NHCUHLMSSA-N
XLogP4.84
TPSA100.03 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.95
LogP ≤ 54.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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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-[(1R,2R)-2-hydroxycyclopentyl]pyridine-3-carboxamide?
The IUPAC name of 4-[[2-(5-chloro-2-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]amino]-N-[(1R,2R)-2-hydroxycyclopentyl]pyridine-3-carboxamide (CID 11951157) is 4-[[2-(5-chloro-2-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]amino]-N-[(1R,2R)-2-hydroxycyclopentyl]pyridine-3-carboxamide.
What is the SMILES notation for 4-[[2-(5-chloro-2-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]amino]-N-[(1R,2R)-2-hydroxycyclopentyl]pyridine-3-carboxamide?
The canonical SMILES for 4-[[2-(5-chloro-2-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]amino]-N-[(1R,2R)-2-hydroxycyclopentyl]pyridine-3-carboxamide is CC(C)c1cnc(-c2cc(Cl)ccc2F)nc1Nc1ccncc1C(=O)N[C@@H]1CCC[C@H]1O.
What is the InChIKey of 4-[[2-(5-chloro-2-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]amino]-N-[(1R,2R)-2-hydroxycyclopentyl]pyridine-3-carboxamide?
The InChIKey is XJDNTAQOWQPLPJ-NHCUHLMSSA-N. The full InChI is InChI=1S/C24H25ClFN5O2/c1-13(2)16-12-28-22(15-10-14(25)6-7-18(15)26)31-23(16)29-19-8-9-27-11-17(19)24(33)30-20-4-3-5-21(20)32/h6-13,20-21,32H,3-5H2,1-2H3,(H,30,33)(H,27,28,29,31)/t20-,21-/m1/s1.
What are the key properties of 4-[[2-(5-chloro-2-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]amino]-N-[(1R,2R)-2-hydroxycyclopentyl]pyridine-3-carboxamide?
4-[[2-(5-chloro-2-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]amino]-N-[(1R,2R)-2-hydroxycyclopentyl]pyridine-3-carboxamide has a molecular weight of 469.95 g/mol, XLogP of 4.84, 6 rotatable bonds, 3 hydrogen bond donors, and 6 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-[(1R,2R)-2-hydroxycyclopentyl]pyridine-3-carboxamide is sourced from PubChem (CID 11951157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).