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

C22H23ClFN5O3 — CID 58770378

IUPAC4-[[2-(5-chloro-2-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]amino]-N-(1,3-dihydroxypropan-2-yl)pyridine-3-carboxamide
SMILESCC(C)c1cnc(-c2cc(Cl)ccc2F)nc1Nc1ccncc1C(=O)NC(CO)CO
InChIInChI=1S/C22H23ClFN5O3/c1-12(2)16-9-26-20(15-7-13(23)3-4-18(15)24)29-21(16)28-19-5-6-25-8-17(19)22(32)27-14(10-30)11-31/h3-9,12,14,30-31H,10-11H2,1-2H3,(H,27,32)(H,25,26,28,29)
InChIKeyQFQFOWQCXUYGPL-UHFFFAOYSA-N
MW459.91 g/mol
LogP3.28
Rot. Bonds8

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

4-[[2-(5-chloro-2-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]amino]-N-(1,3-dihydroxypropan-2-yl)pyridine-3-carboxamide (PubChem CID 58770378) has the molecular formula C22H23ClFN5O3 and a molecular weight of 459.91 g/mol. Its IUPAC name is 4-[[2-(5-chloro-2-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]amino]-N-(1,3-dihydroxypropan-2-yl)pyridine-3-carboxamide.

Molecular Properties

Compound Name4-[[2-(5-chloro-2-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]amino]-N-(1,3-dihydroxypropan-2-yl)pyridine-3-carboxamide
PubChem CID58770378
Molecular FormulaC22H23ClFN5O3
Molecular Weight459.91 g/mol
Exact Mass459.15
IUPAC Name4-[[2-(5-chloro-2-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]amino]-N-(1,3-dihydroxypropan-2-yl)pyridine-3-carboxamide
SMILESCC(C)c1cnc(-c2cc(Cl)ccc2F)nc1Nc1ccncc1C(=O)NC(CO)CO
InChIInChI=1S/C22H23ClFN5O3/c1-12(2)16-9-26-20(15-7-13(23)3-4-18(15)24)29-21(16)28-19-5-6-25-8-17(19)22(32)27-14(10-30)11-31/h3-9,12,14,30-31H,10-11H2,1-2H3,(H,27,32)(H,25,26,28,29)
InChIKeyQFQFOWQCXUYGPL-UHFFFAOYSA-N
XLogP3.28
TPSA120.26 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.91
LogP ≤ 53.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

4-[[5-(5-chloro-2-fluorophenyl)-6-oxo-2-propan-2-yl-1H-pyridin-3-yl]amino]-N-(1,3-dihydroxypropan-2-yl)pyridine-3-carboxamide
CID 146299048
4-[[2-(5-chloro-2-fluorophenyl)-5-(dimethylamino)pyrimidin-4-yl]amino]pyridine-3-carboxylic acid;ethane
CID 142874305
4-[[2-(5-chloro-2-fluorophenyl)-5-methoxypyrimidin-4-yl]amino]-N-[1-(hydroxymethyl)cyclopropyl]pyridine-3-carboxamide
CID 58770445
4-[[2-(5-chloro-2-fluorophenyl)-5-prop-1-en-2-yl-4-pyridinyl]amino]-N-(1-hydroxybutan-2-yl)pyridine-3-carboxamide
CID 118211840
N-(3-amino-3-oxopropyl)-4-[[2-(5-chloro-2-fluorophenyl)-5-methoxypyrimidin-4-yl]amino]pyridine-3-carboxamide
CID 11950433
4-[[2-(5-chloro-2-fluorophenyl)-5-cyclopropylpyrimidin-4-yl]amino]-N-(2-methoxyethyl)pyridine-3-carboxamide
CID 142874263
N-[(2S,3S)-4-amino-2,3-dihydroxybutyl]-4-[[2-(5-chloro-2-fluorophenyl)-5-methoxypyrimidin-4-yl]amino]pyridine-3-carboxamide
CID 58770374
4-[[2-(5-chloro-2-fluorophenyl)-5-methoxypyrimidin-4-yl]amino]-N-[2-(hydroxymethyl)cyclopropyl]pyridine-3-carboxamide
CID 58770369
4-[[2-(5-chloro-2-fluorophenyl)-5-methoxypyrimidin-4-yl]amino]-N-[3-(4-methylpiperazin-1-yl)propyl]pyridine-3-carboxamide
CID 11952402
4-[[2-(5-chloro-2-fluorophenyl)-5-methoxypyrimidin-4-yl]amino]-N-[3-[(3S)-3-hydroxypyrrolidin-1-yl]propyl]pyridine-3-carboxamide
CID 58770371
methyl 4-[[2-(5-chloro-2-fluorophenyl)-5-propan-2-yl-4-pyridinyl]amino]pyridine-3-carboxylate
CID 118211355
4-[[5-(2,4-difluorophenyl)-2-(dimethylamino)-6-oxo-1H-pyridin-3-yl]amino]-N-(1,3-dihydroxypropan-2-yl)pyridine-3-carboxamide
CID 146299109

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(5-chloro-2-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]amino]-N-(1,3-dihydroxypropan-2-yl)pyridine-3-carboxamide?
The IUPAC name of 4-[[2-(5-chloro-2-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]amino]-N-(1,3-dihydroxypropan-2-yl)pyridine-3-carboxamide (CID 58770378) is 4-[[2-(5-chloro-2-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]amino]-N-(1,3-dihydroxypropan-2-yl)pyridine-3-carboxamide.
What is the SMILES notation for 4-[[2-(5-chloro-2-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]amino]-N-(1,3-dihydroxypropan-2-yl)pyridine-3-carboxamide?
The canonical SMILES for 4-[[2-(5-chloro-2-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]amino]-N-(1,3-dihydroxypropan-2-yl)pyridine-3-carboxamide is CC(C)c1cnc(-c2cc(Cl)ccc2F)nc1Nc1ccncc1C(=O)NC(CO)CO.
What is the InChIKey of 4-[[2-(5-chloro-2-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]amino]-N-(1,3-dihydroxypropan-2-yl)pyridine-3-carboxamide?
The InChIKey is QFQFOWQCXUYGPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClFN5O3/c1-12(2)16-9-26-20(15-7-13(23)3-4-18(15)24)29-21(16)28-19-5-6-25-8-17(19)22(32)27-14(10-30)11-31/h3-9,12,14,30-31H,10-11H2,1-2H3,(H,27,32)(H,25,26,28,29).
What are the key properties of 4-[[2-(5-chloro-2-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]amino]-N-(1,3-dihydroxypropan-2-yl)pyridine-3-carboxamide?
4-[[2-(5-chloro-2-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]amino]-N-(1,3-dihydroxypropan-2-yl)pyridine-3-carboxamide has a molecular weight of 459.91 g/mol, XLogP of 3.28, 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-propan-2-ylpyrimidin-4-yl]amino]-N-(1,3-dihydroxypropan-2-yl)pyridine-3-carboxamide is sourced from PubChem (CID 58770378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).