5-chloro-2-N-[(1S)-1-(4-fluorophenyl)ethyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine

C16H16ClFN6 — CID 24949096

IUPAC5-chloro-2-N-[(1S)-1-(4-fluorophenyl)ethyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine
SMILESCc1cc(Nc2nc(N[C@@H](C)c3ccc(F)cc3)ncc2Cl)n[nH]1
InChIInChI=1S/C16H16ClFN6/c1-9-7-14(24-23-9)21-15-13(17)8-19-16(22-15)20-10(2)11-3-5-12(18)6-4-11/h3-8,10H,1-2H3,(H3,19,20,21,22,23,24)/t10-/m0/s1
InChIKeyLOLXORGETFFIBV-JTQLQIEISA-N
MW346.80 g/mol
LogP4.22
Rot. Bonds5

About 5-chloro-2-N-[(1S)-1-(4-fluorophenyl)ethyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine

5-chloro-2-N-[(1S)-1-(4-fluorophenyl)ethyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine (PubChem CID 24949096) has the molecular formula C16H16ClFN6 and a molecular weight of 346.80 g/mol. Its IUPAC name is 5-chloro-2-N-[(1S)-1-(4-fluorophenyl)ethyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-chloro-2-N-[(1S)-1-(4-fluorophenyl)ethyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine
PubChem CID24949096
Molecular FormulaC16H16ClFN6
Molecular Weight346.80 g/mol
Exact Mass346.11
IUPAC Name5-chloro-2-N-[(1S)-1-(4-fluorophenyl)ethyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine
SMILESCc1cc(Nc2nc(N[C@@H](C)c3ccc(F)cc3)ncc2Cl)n[nH]1
InChIInChI=1S/C16H16ClFN6/c1-9-7-14(24-23-9)21-15-13(17)8-19-16(22-15)20-10(2)11-3-5-12(18)6-4-11/h3-8,10H,1-2H3,(H3,19,20,21,22,23,24)/t10-/m0/s1
InChIKeyLOLXORGETFFIBV-JTQLQIEISA-N
XLogP4.22
TPSA78.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.80
LogP ≤ 54.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

AZ-960
CID 25099184
(S)-5-fluoro-2-(1-(5-fluoropyridin-2-yl)ethylamino)-6-(5-methyl-1H-pyrazol-3-ylamino)nicotinonitrile
CID 53232451
5-(2-fluorophenyl)-N-(pyridin-4-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 21066096
N-((2-aminopyrimidin-5-yl)methyl)-5-(2,6-difluorophenyl)-3-ethylpyrazolo(1,5-a)pyrimidin-7-amine
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Arylpyrazole, 28
CID 44143428
Arylpyrazole, 31
CID 44143431
CID 138105936
CID 138105936
1-[5-(4-chlorophenyl)-4-(4-pyridinyl)-1H-pyrazol-3-yl]-3,5-dimethylpiperazine
CID 9842184
5-bromo-N4-(3-cyclopropyl-1H-pyrazol-5-yl)-N2-[(1S)-1-(4-fluorophenyl)ethyl]pyrimidine-2,4-diamine
CID 11212221
(3S)-3-({5-Chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl}amino)-3-(4-fluorophenyl)-N-methylpropanamide
CID 11441796
(2R)-2-({5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl}amino)-2-(4-fluorophenyl)ethan-1-ol
CID 11978451
1-[3-(4-chlorophenyl)-4-(pyridin-4-yl)-1H-pyrazol-5-yl]-3-methylpiperazine
CID 22037576

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-N-[(1S)-1-(4-fluorophenyl)ethyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine?
The IUPAC name of 5-chloro-2-N-[(1S)-1-(4-fluorophenyl)ethyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine (CID 24949096) is 5-chloro-2-N-[(1S)-1-(4-fluorophenyl)ethyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine.
What is the SMILES notation for 5-chloro-2-N-[(1S)-1-(4-fluorophenyl)ethyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine?
The canonical SMILES for 5-chloro-2-N-[(1S)-1-(4-fluorophenyl)ethyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine is Cc1cc(Nc2nc(N[C@@H](C)c3ccc(F)cc3)ncc2Cl)n[nH]1.
What is the InChIKey of 5-chloro-2-N-[(1S)-1-(4-fluorophenyl)ethyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine?
The InChIKey is LOLXORGETFFIBV-JTQLQIEISA-N. The full InChI is InChI=1S/C16H16ClFN6/c1-9-7-14(24-23-9)21-15-13(17)8-19-16(22-15)20-10(2)11-3-5-12(18)6-4-11/h3-8,10H,1-2H3,(H3,19,20,21,22,23,24)/t10-/m0/s1.
What are the key properties of 5-chloro-2-N-[(1S)-1-(4-fluorophenyl)ethyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine?
5-chloro-2-N-[(1S)-1-(4-fluorophenyl)ethyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine has a molecular weight of 346.80 g/mol, XLogP of 4.22, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-N-[(1S)-1-(4-fluorophenyl)ethyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine is sourced from PubChem (CID 24949096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).