4-[[2-(5-chloro-2-fluorophenyl)-5-cyclopentylpyrimidin-4-yl]amino]-N-[(2S)-2,3-dihydroxypropyl]pyridine-3-carboxamide

C24H25ClFN5O3 — CID 11951687

IUPAC4-[[2-(5-chloro-2-fluorophenyl)-5-cyclopentylpyrimidin-4-yl]amino]-N-[(2S)-2,3-dihydroxypropyl]pyridine-3-carboxamide
SMILESO=C(NC[C@H](O)CO)c1cnccc1Nc1nc(-c2cc(Cl)ccc2F)ncc1C1CCCC1
InChIInChI=1S/C24H25ClFN5O3/c25-15-5-6-20(26)17(9-15)22-28-12-18(14-3-1-2-4-14)23(31-22)30-21-7-8-27-11-19(21)24(34)29-10-16(33)13-32/h5-9,11-12,14,16,32-33H,1-4,10,13H2,(H,29,34)(H,27,28,30,31)/t16-/m0/s1
InChIKeyOKVBPKVMIFQMFR-INIZCTEOSA-N
MW485.95 g/mol
LogP3.82
Rot. Bonds8

About 4-[[2-(5-chloro-2-fluorophenyl)-5-cyclopentylpyrimidin-4-yl]amino]-N-[(2S)-2,3-dihydroxypropyl]pyridine-3-carboxamide

4-[[2-(5-chloro-2-fluorophenyl)-5-cyclopentylpyrimidin-4-yl]amino]-N-[(2S)-2,3-dihydroxypropyl]pyridine-3-carboxamide (PubChem CID 11951687) has the molecular formula C24H25ClFN5O3 and a molecular weight of 485.95 g/mol. Its IUPAC name is 4-[[2-(5-chloro-2-fluorophenyl)-5-cyclopentylpyrimidin-4-yl]amino]-N-[(2S)-2,3-dihydroxypropyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name4-[[2-(5-chloro-2-fluorophenyl)-5-cyclopentylpyrimidin-4-yl]amino]-N-[(2S)-2,3-dihydroxypropyl]pyridine-3-carboxamide
PubChem CID11951687
Molecular FormulaC24H25ClFN5O3
Molecular Weight485.95 g/mol
Exact Mass485.16
IUPAC Name4-[[2-(5-chloro-2-fluorophenyl)-5-cyclopentylpyrimidin-4-yl]amino]-N-[(2S)-2,3-dihydroxypropyl]pyridine-3-carboxamide
SMILESO=C(NC[C@H](O)CO)c1cnccc1Nc1nc(-c2cc(Cl)ccc2F)ncc1C1CCCC1
InChIInChI=1S/C24H25ClFN5O3/c25-15-5-6-20(26)17(9-15)22-28-12-18(14-3-1-2-4-14)23(31-22)30-21-7-8-27-11-19(21)24(34)29-10-16(33)13-32/h5-9,11-12,14,16,32-33H,1-4,10,13H2,(H,29,34)(H,27,28,30,31)/t16-/m0/s1
InChIKeyOKVBPKVMIFQMFR-INIZCTEOSA-N
XLogP3.82
TPSA120.26 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.95
LogP ≤ 53.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-(5-chloro-2-fluorophenyl)-5-cyclopentylpyrimidin-4-yl]amino]-N-[(2S)-2,3-dihydroxypropyl]pyridine-3-carboxamide?
The IUPAC name of 4-[[2-(5-chloro-2-fluorophenyl)-5-cyclopentylpyrimidin-4-yl]amino]-N-[(2S)-2,3-dihydroxypropyl]pyridine-3-carboxamide (CID 11951687) is 4-[[2-(5-chloro-2-fluorophenyl)-5-cyclopentylpyrimidin-4-yl]amino]-N-[(2S)-2,3-dihydroxypropyl]pyridine-3-carboxamide.
What is the SMILES notation for 4-[[2-(5-chloro-2-fluorophenyl)-5-cyclopentylpyrimidin-4-yl]amino]-N-[(2S)-2,3-dihydroxypropyl]pyridine-3-carboxamide?
The canonical SMILES for 4-[[2-(5-chloro-2-fluorophenyl)-5-cyclopentylpyrimidin-4-yl]amino]-N-[(2S)-2,3-dihydroxypropyl]pyridine-3-carboxamide is O=C(NC[C@H](O)CO)c1cnccc1Nc1nc(-c2cc(Cl)ccc2F)ncc1C1CCCC1.
What is the InChIKey of 4-[[2-(5-chloro-2-fluorophenyl)-5-cyclopentylpyrimidin-4-yl]amino]-N-[(2S)-2,3-dihydroxypropyl]pyridine-3-carboxamide?
The InChIKey is OKVBPKVMIFQMFR-INIZCTEOSA-N. The full InChI is InChI=1S/C24H25ClFN5O3/c25-15-5-6-20(26)17(9-15)22-28-12-18(14-3-1-2-4-14)23(31-22)30-21-7-8-27-11-19(21)24(34)29-10-16(33)13-32/h5-9,11-12,14,16,32-33H,1-4,10,13H2,(H,29,34)(H,27,28,30,31)/t16-/m0/s1.
What are the key properties of 4-[[2-(5-chloro-2-fluorophenyl)-5-cyclopentylpyrimidin-4-yl]amino]-N-[(2S)-2,3-dihydroxypropyl]pyridine-3-carboxamide?
4-[[2-(5-chloro-2-fluorophenyl)-5-cyclopentylpyrimidin-4-yl]amino]-N-[(2S)-2,3-dihydroxypropyl]pyridine-3-carboxamide has a molecular weight of 485.95 g/mol, XLogP of 3.82, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(5-chloro-2-fluorophenyl)-5-cyclopentylpyrimidin-4-yl]amino]-N-[(2S)-2,3-dihydroxypropyl]pyridine-3-carboxamide is sourced from PubChem (CID 11951687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).