4-[[2-(5-chloro-2-fluorophenyl)-5-(2-hydroxypropan-2-yl)-4-pyridinyl]amino]-N-[(2S)-2-hydroxypropyl]pyrimidine-5-carboxamide

C22H23ClFN5O3 — CID 122682400

IUPAC4-[[2-(5-chloro-2-fluorophenyl)-5-(2-hydroxypropan-2-yl)-4-pyridinyl]amino]-N-[(2S)-2-hydroxypropyl]pyrimidine-5-carboxamide
SMILESC[C@H](O)CNC(=O)c1cncnc1Nc1cc(-c2cc(Cl)ccc2F)ncc1C(C)(C)O
InChIInChI=1S/C22H23ClFN5O3/c1-12(30)8-27-21(31)15-9-25-11-28-20(15)29-19-7-18(26-10-16(19)22(2,3)32)14-6-13(23)4-5-17(14)24/h4-7,9-12,30,32H,8H2,1-3H3,(H,27,31)(H,25,26,28,29)/t12-/m0/s1
InChIKeySEQRVMWECIALFM-LBPRGKRZSA-N
MW459.91 g/mol
LogP3.41
Rot. Bonds7

About 4-[[2-(5-chloro-2-fluorophenyl)-5-(2-hydroxypropan-2-yl)-4-pyridinyl]amino]-N-[(2S)-2-hydroxypropyl]pyrimidine-5-carboxamide

4-[[2-(5-chloro-2-fluorophenyl)-5-(2-hydroxypropan-2-yl)-4-pyridinyl]amino]-N-[(2S)-2-hydroxypropyl]pyrimidine-5-carboxamide (PubChem CID 122682400) 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-(2-hydroxypropan-2-yl)-4-pyridinyl]amino]-N-[(2S)-2-hydroxypropyl]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-[[2-(5-chloro-2-fluorophenyl)-5-(2-hydroxypropan-2-yl)-4-pyridinyl]amino]-N-[(2S)-2-hydroxypropyl]pyrimidine-5-carboxamide
PubChem CID122682400
Molecular FormulaC22H23ClFN5O3
Molecular Weight459.91 g/mol
Exact Mass459.15
IUPAC Name4-[[2-(5-chloro-2-fluorophenyl)-5-(2-hydroxypropan-2-yl)-4-pyridinyl]amino]-N-[(2S)-2-hydroxypropyl]pyrimidine-5-carboxamide
SMILESC[C@H](O)CNC(=O)c1cncnc1Nc1cc(-c2cc(Cl)ccc2F)ncc1C(C)(C)O
InChIInChI=1S/C22H23ClFN5O3/c1-12(30)8-27-21(31)15-9-25-11-28-20(15)29-19-7-18(26-10-16(19)22(2,3)32)14-6-13(23)4-5-17(14)24/h4-7,9-12,30,32H,8H2,1-3H3,(H,27,31)(H,25,26,28,29)/t12-/m0/s1
InChIKeySEQRVMWECIALFM-LBPRGKRZSA-N
XLogP3.41
TPSA120.26 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.91
LogP ≤ 53.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 4-[[2-(5-chloro-2-fluorophenyl)-5-(2-hydroxypropan-2-yl)-4-pyridinyl]amino]-N-[(2S)-2-hydroxypropyl]pyrimidine-5-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(S)-1-(1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl)-4-(2-((2-methylpyridin-4-yl)amino)pyrimidin-4-yl)pyridin-2(1H)-one
CID 71727368
US20240018122, Example 174
CID 168072583
1-[1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-4-[2-[[(2S)-1-hydroxypropan-2-yl]amino]pyrimidin-4-yl]pyridin-2-one
CID 84973102
Synthesis of 4-[[2-(5-chloro-2-fluoro-phenyl)-5-(1-methoxy-1-methyl-ethyl)-4-pyridyl]amino]-N-(2-hydroxypropyl)pyridine-3-carboxamide
CID 118211226
Synthesis of (S)-4-(2-(5-chloro-2-fluorophenyl)-5-isopropylpyridin-4-ylamino)-N-(2-hydroxypropyl)pyrimidine-5-carboxamide
CID 118211317
4-[[2-amino-6-(5-chloro-2-fluoro-phenyl)-3-isopropenyl-4-pyridyl]amino]-N-[(2S)-2-hydroxypropyl]pyridine-3-carboxamide
CID 118211445
Synthesis of (S)-4-(2-(5-chloro-2-fluorophenyl)-5-(prop-1-en-2-yl)pyridin-4-ylamino)-N-(2-hydroxypropyl)pyrimidine-5-carboxamide
CID 118219065
4-[[6-(5-chloro-2-fluorophenyl)-3-propan-2-yl-2-pyridinyl]amino]-N-(2-hydroxypropyl)pyridine-3-carboxamide
CID 118211112
trans-N-(4-((5-fluoro-4-(2-(2-hydroxypropan-2-yl)pyridin-4-yl)pyrimidin-2-yl)amino)cyclohexyl)acetamide
CID 172589935
[2-[Benzyl(methyl)amino]-4-phenylpyrimidin-5-yl]-[2-[(3-chloro-4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]methanone
CID 11203589
[2-[(3-Chloro-4-fluorophenyl)methylamino]-4-phenylpyrimidin-5-yl]-[2-[hydroxy(phenyl)methyl]piperidin-1-yl]methanone
CID 11421226
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

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(5-chloro-2-fluorophenyl)-5-(2-hydroxypropan-2-yl)-4-pyridinyl]amino]-N-[(2S)-2-hydroxypropyl]pyrimidine-5-carboxamide?
The IUPAC name of 4-[[2-(5-chloro-2-fluorophenyl)-5-(2-hydroxypropan-2-yl)-4-pyridinyl]amino]-N-[(2S)-2-hydroxypropyl]pyrimidine-5-carboxamide (CID 122682400) is 4-[[2-(5-chloro-2-fluorophenyl)-5-(2-hydroxypropan-2-yl)-4-pyridinyl]amino]-N-[(2S)-2-hydroxypropyl]pyrimidine-5-carboxamide.
What is the SMILES notation for 4-[[2-(5-chloro-2-fluorophenyl)-5-(2-hydroxypropan-2-yl)-4-pyridinyl]amino]-N-[(2S)-2-hydroxypropyl]pyrimidine-5-carboxamide?
The canonical SMILES for 4-[[2-(5-chloro-2-fluorophenyl)-5-(2-hydroxypropan-2-yl)-4-pyridinyl]amino]-N-[(2S)-2-hydroxypropyl]pyrimidine-5-carboxamide is C[C@H](O)CNC(=O)c1cncnc1Nc1cc(-c2cc(Cl)ccc2F)ncc1C(C)(C)O.
What is the InChIKey of 4-[[2-(5-chloro-2-fluorophenyl)-5-(2-hydroxypropan-2-yl)-4-pyridinyl]amino]-N-[(2S)-2-hydroxypropyl]pyrimidine-5-carboxamide?
The InChIKey is SEQRVMWECIALFM-LBPRGKRZSA-N. The full InChI is InChI=1S/C22H23ClFN5O3/c1-12(30)8-27-21(31)15-9-25-11-28-20(15)29-19-7-18(26-10-16(19)22(2,3)32)14-6-13(23)4-5-17(14)24/h4-7,9-12,30,32H,8H2,1-3H3,(H,27,31)(H,25,26,28,29)/t12-/m0/s1.
What are the key properties of 4-[[2-(5-chloro-2-fluorophenyl)-5-(2-hydroxypropan-2-yl)-4-pyridinyl]amino]-N-[(2S)-2-hydroxypropyl]pyrimidine-5-carboxamide?
4-[[2-(5-chloro-2-fluorophenyl)-5-(2-hydroxypropan-2-yl)-4-pyridinyl]amino]-N-[(2S)-2-hydroxypropyl]pyrimidine-5-carboxamide has a molecular weight of 459.91 g/mol, XLogP of 3.41, 7 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-(2-hydroxypropan-2-yl)-4-pyridinyl]amino]-N-[(2S)-2-hydroxypropyl]pyrimidine-5-carboxamide is sourced from PubChem (CID 122682400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).