4-[4-(4-chloro-2-fluorophenyl)-2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-N-cyclopropylpyrimidin-2-amine

C22H23ClFN5S — CID 142732897

IUPAC4-[4-(4-chloro-2-fluorophenyl)-2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-N-cyclopropylpyrimidin-2-amine
SMILESCN1CCC(c2nc(-c3ccc(Cl)cc3F)c(-c3ccnc(NC4CC4)n3)s2)CC1
InChIInChI=1S/C22H23ClFN5S/c1-29-10-7-13(8-11-29)21-28-19(16-5-2-14(23)12-17(16)24)20(30-21)18-6-9-25-22(27-18)26-15-3-4-15/h2,5-6,9,12-13,15H,3-4,7-8,10-11H2,1H3,(H,25,26,27)
InChIKeyCMXXVRHHIVGKKL-UHFFFAOYSA-N
MW443.98 g/mol
LogP5.44
Rot. Bonds5

About 4-[4-(4-chloro-2-fluorophenyl)-2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-N-cyclopropylpyrimidin-2-amine

4-[4-(4-chloro-2-fluorophenyl)-2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-N-cyclopropylpyrimidin-2-amine (PubChem CID 142732897) has the molecular formula C22H23ClFN5S and a molecular weight of 443.98 g/mol. Its IUPAC name is 4-[4-(4-chloro-2-fluorophenyl)-2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-N-cyclopropylpyrimidin-2-amine.

Molecular Properties

Compound Name4-[4-(4-chloro-2-fluorophenyl)-2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-N-cyclopropylpyrimidin-2-amine
PubChem CID142732897
Molecular FormulaC22H23ClFN5S
Molecular Weight443.98 g/mol
Exact Mass443.13
IUPAC Name4-[4-(4-chloro-2-fluorophenyl)-2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-N-cyclopropylpyrimidin-2-amine
SMILESCN1CCC(c2nc(-c3ccc(Cl)cc3F)c(-c3ccnc(NC4CC4)n3)s2)CC1
InChIInChI=1S/C22H23ClFN5S/c1-29-10-7-13(8-11-29)21-28-19(16-5-2-14(23)12-17(16)24)20(30-21)18-6-9-25-22(27-18)26-15-3-4-15/h2,5-6,9,12-13,15H,3-4,7-8,10-11H2,1H3,(H,25,26,27)
InChIKeyCMXXVRHHIVGKKL-UHFFFAOYSA-N
XLogP5.44
TPSA53.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.98
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-cyclopropyl-4-[4-(2,4-dichlorophenyl)-2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]pyrimidin-2-amine
CID 142732900
4-[4-(4-fluorophenyl)-2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-N-methylpyrimidin-2-amine
CID 143376446
4-[4-(4-fluorophenyl)-2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-N-(1-phenylethyl)pyrimidin-2-amine
CID 22486148
N-[2-chloro-3-[5-(2-chloropyrimidin-4-yl)-2-(1-methylpiperidin-4-yl)-1,3-thiazol-4-yl]phenyl]propane-1-sulfonamide
CID 88945477
N-cyclopentyl-4-[2-(4-methylpiperazin-1-yl)-4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]pyrimidin-2-amine
CID 91463737
N-cyclohexyl-4-[2-(4-iminocyclohexyl)-4-(4-methoxyphenyl)-1,3-thiazol-5-yl]pyrimidin-2-amine
CID 143376475
4-[2-cyclopropyl-4-[2,5-dichloro-3-(propylsulfonylmethyl)phenyl]-1,3-thiazol-5-yl]-N-methylpyrimidin-2-amine
CID 123540011
4-(4-chloro-2-methyl-1,3-thiazol-5-yl)-N-(1-methylpiperidin-3-yl)pyrimidin-2-amine
CID 176963716
N-cyclopentyl-4-[4-(2-fluorophenyl)-1,3-thiazol-5-yl]pyrimidin-2-amine
CID 91454261
4-[5-(1-methylpiperidin-4-yl)thiophen-2-yl]-N-(2,2,6,6-tetramethylpiperidin-4-yl)pyrimidin-2-amine
CID 141103158
4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]piperidine-1-sulfonamide
CID 54580034
1-[4-[[4-[5-(2,4-difluorophenyl)-2-methyl-3-[(Z)-prop-1-enyl]imidazol-4-yl]pyrimidin-2-yl]amino]piperidin-1-yl]ethanone
CID 70831607

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-chloro-2-fluorophenyl)-2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-N-cyclopropylpyrimidin-2-amine?
The IUPAC name of 4-[4-(4-chloro-2-fluorophenyl)-2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-N-cyclopropylpyrimidin-2-amine (CID 142732897) is 4-[4-(4-chloro-2-fluorophenyl)-2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-N-cyclopropylpyrimidin-2-amine.
What is the SMILES notation for 4-[4-(4-chloro-2-fluorophenyl)-2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-N-cyclopropylpyrimidin-2-amine?
The canonical SMILES for 4-[4-(4-chloro-2-fluorophenyl)-2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-N-cyclopropylpyrimidin-2-amine is CN1CCC(c2nc(-c3ccc(Cl)cc3F)c(-c3ccnc(NC4CC4)n3)s2)CC1.
What is the InChIKey of 4-[4-(4-chloro-2-fluorophenyl)-2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-N-cyclopropylpyrimidin-2-amine?
The InChIKey is CMXXVRHHIVGKKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClFN5S/c1-29-10-7-13(8-11-29)21-28-19(16-5-2-14(23)12-17(16)24)20(30-21)18-6-9-25-22(27-18)26-15-3-4-15/h2,5-6,9,12-13,15H,3-4,7-8,10-11H2,1H3,(H,25,26,27).
What are the key properties of 4-[4-(4-chloro-2-fluorophenyl)-2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-N-cyclopropylpyrimidin-2-amine?
4-[4-(4-chloro-2-fluorophenyl)-2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-N-cyclopropylpyrimidin-2-amine has a molecular weight of 443.98 g/mol, XLogP of 5.44, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-chloro-2-fluorophenyl)-2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-N-cyclopropylpyrimidin-2-amine is sourced from PubChem (CID 142732897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).