2-[1-[6-[[4-chloro-3-(4-fluorophenyl)-1-methylpyrazol-5-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazol-4-yl]propan-2-ol

C22H23ClFN7O — CID 134440025

IUPAC2-[1-[6-[[4-chloro-3-(4-fluorophenyl)-1-methylpyrazol-5-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazol-4-yl]propan-2-ol
SMILESCc1nn(-c2cc(Nc3c(Cl)c(-c4ccc(F)cc4)nn3C)ncn2)c(C)c1C(C)(C)O
InChIInChI=1S/C22H23ClFN7O/c1-12-18(22(3,4)32)13(2)31(28-12)17-10-16(25-11-26-17)27-21-19(23)20(29-30(21)5)14-6-8-15(24)9-7-14/h6-11,32H,1-5H3,(H,25,26,27)
InChIKeyPFPMMFVLGNLNLZ-UHFFFAOYSA-N
MW455.93 g/mol
LogP4.44
Rot. Bonds5

About 2-[1-[6-[[4-chloro-3-(4-fluorophenyl)-1-methylpyrazol-5-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazol-4-yl]propan-2-ol

2-[1-[6-[[4-chloro-3-(4-fluorophenyl)-1-methylpyrazol-5-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazol-4-yl]propan-2-ol (PubChem CID 134440025) has the molecular formula C22H23ClFN7O and a molecular weight of 455.93 g/mol. Its IUPAC name is 2-[1-[6-[[4-chloro-3-(4-fluorophenyl)-1-methylpyrazol-5-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazol-4-yl]propan-2-ol.

Molecular Properties

Compound Name2-[1-[6-[[4-chloro-3-(4-fluorophenyl)-1-methylpyrazol-5-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazol-4-yl]propan-2-ol
PubChem CID134440025
Molecular FormulaC22H23ClFN7O
Molecular Weight455.93 g/mol
Exact Mass455.16
IUPAC Name2-[1-[6-[[4-chloro-3-(4-fluorophenyl)-1-methylpyrazol-5-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazol-4-yl]propan-2-ol
SMILESCc1nn(-c2cc(Nc3c(Cl)c(-c4ccc(F)cc4)nn3C)ncn2)c(C)c1C(C)(C)O
InChIInChI=1S/C22H23ClFN7O/c1-12-18(22(3,4)32)13(2)31(28-12)17-10-16(25-11-26-17)27-21-19(23)20(29-30(21)5)14-6-8-15(24)9-7-14/h6-11,32H,1-5H3,(H,25,26,27)
InChIKeyPFPMMFVLGNLNLZ-UHFFFAOYSA-N
XLogP4.44
TPSA93.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.93
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

1-[1-[6-[[2-(Cyclopropylmethyl)-5-(4-fluorophenyl)-4-methylpyrazol-3-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazol-4-yl]-2,2,2-trifluoroethanol
CID 134439832
6-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[4-cyclopropyl-3-(4-fluorophenyl)-1-methylpyrazol-5-yl]pyrimidin-4-amine
CID 134439940
N-[4-cyclopropyl-3-(4-fluorophenyl)-1-methylpyrazol-5-yl]-6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-amine
CID 134439955
6-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[3-(4-fluorophenyl)-1,4-dimethylpyrazol-5-yl]pyrimidin-4-amine
CID 134439966
[1-[6-[[4-Ethyl-5-(4-fluorophenyl)-1-methylpyrazol-3-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazol-4-yl]methanol
CID 134439968
N-[4-chloro-5-(4-fluorophenyl)-1-methylpyrazol-3-yl]-6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-amine
CID 134439986
6-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[1-(cyclopropylmethyl)-3-(4-fluorophenyl)-4-methylpyrazol-5-yl]pyrimidin-4-amine
CID 134439992
6-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[4-ethyl-3-(4-fluorophenyl)-1-methylpyrazol-5-yl]pyrimidin-4-amine
CID 134440002
6-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[1-(cyclopropylmethyl)-5-(4-fluorophenyl)-4-methylpyrazol-3-yl]pyrimidin-4-amine
CID 134440006
1-[6-[[4-ethyl-5-(4-fluorophenyl)-1-methylpyrazol-3-yl]amino]pyrimidin-4-yl]-3,4-dimethyl-6,7-dihydro-5H-indazol-4-ol
CID 134440013
N-[4-chloro-1-(cyclopropylmethyl)-5-(4-fluorophenyl)pyrazol-3-yl]-6-(4-chloro-3,5-dimethylpyrazol-1-yl)pyrimidin-4-amine
CID 134440030
6-(3,5-dimethylpyrazol-1-yl)-N-[5-(4-fluorophenyl)-1,4-dimethylpyrazol-3-yl]pyrimidin-4-amine
CID 134440034

Frequently Asked Questions

What is the IUPAC name of 2-[1-[6-[[4-chloro-3-(4-fluorophenyl)-1-methylpyrazol-5-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazol-4-yl]propan-2-ol?
The IUPAC name of 2-[1-[6-[[4-chloro-3-(4-fluorophenyl)-1-methylpyrazol-5-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazol-4-yl]propan-2-ol (CID 134440025) is 2-[1-[6-[[4-chloro-3-(4-fluorophenyl)-1-methylpyrazol-5-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazol-4-yl]propan-2-ol.
What is the SMILES notation for 2-[1-[6-[[4-chloro-3-(4-fluorophenyl)-1-methylpyrazol-5-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazol-4-yl]propan-2-ol?
The canonical SMILES for 2-[1-[6-[[4-chloro-3-(4-fluorophenyl)-1-methylpyrazol-5-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazol-4-yl]propan-2-ol is Cc1nn(-c2cc(Nc3c(Cl)c(-c4ccc(F)cc4)nn3C)ncn2)c(C)c1C(C)(C)O.
What is the InChIKey of 2-[1-[6-[[4-chloro-3-(4-fluorophenyl)-1-methylpyrazol-5-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazol-4-yl]propan-2-ol?
The InChIKey is PFPMMFVLGNLNLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClFN7O/c1-12-18(22(3,4)32)13(2)31(28-12)17-10-16(25-11-26-17)27-21-19(23)20(29-30(21)5)14-6-8-15(24)9-7-14/h6-11,32H,1-5H3,(H,25,26,27).
What are the key properties of 2-[1-[6-[[4-chloro-3-(4-fluorophenyl)-1-methylpyrazol-5-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazol-4-yl]propan-2-ol?
2-[1-[6-[[4-chloro-3-(4-fluorophenyl)-1-methylpyrazol-5-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazol-4-yl]propan-2-ol has a molecular weight of 455.93 g/mol, XLogP of 4.44, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[6-[[4-chloro-3-(4-fluorophenyl)-1-methylpyrazol-5-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazol-4-yl]propan-2-ol is sourced from PubChem (CID 134440025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).