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

C22H21ClFN7O — CID 134440367

IUPAC1-[1-[6-[[4-chloro-5-(4-fluorophenyl)-1-methylpyrazol-3-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazol-4-yl]cyclopropan-1-ol
SMILESCc1nn(-c2cc(Nc3nn(C)c(-c4ccc(F)cc4)c3Cl)ncn2)c(C)c1C1(O)CC1
InChIInChI=1S/C22H21ClFN7O/c1-12-18(22(32)8-9-22)13(2)31(28-12)17-10-16(25-11-26-17)27-21-19(23)20(30(3)29-21)14-4-6-15(24)7-5-14/h4-7,10-11,32H,8-9H2,1-3H3,(H,25,26,27,29)
InChIKeyOEIPCYCFPCBLCK-UHFFFAOYSA-N
MW453.91 g/mol
LogP4.20
Rot. Bonds5

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

1-[1-[6-[[4-chloro-5-(4-fluorophenyl)-1-methylpyrazol-3-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazol-4-yl]cyclopropan-1-ol (PubChem CID 134440367) has the molecular formula C22H21ClFN7O and a molecular weight of 453.91 g/mol. Its IUPAC name is 1-[1-[6-[[4-chloro-5-(4-fluorophenyl)-1-methylpyrazol-3-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazol-4-yl]cyclopropan-1-ol.

Molecular Properties

Compound Name1-[1-[6-[[4-chloro-5-(4-fluorophenyl)-1-methylpyrazol-3-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazol-4-yl]cyclopropan-1-ol
PubChem CID134440367
Molecular FormulaC22H21ClFN7O
Molecular Weight453.91 g/mol
Exact Mass453.15
IUPAC Name1-[1-[6-[[4-chloro-5-(4-fluorophenyl)-1-methylpyrazol-3-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazol-4-yl]cyclopropan-1-ol
SMILESCc1nn(-c2cc(Nc3nn(C)c(-c4ccc(F)cc4)c3Cl)ncn2)c(C)c1C1(O)CC1
InChIInChI=1S/C22H21ClFN7O/c1-12-18(22(32)8-9-22)13(2)31(28-12)17-10-16(25-11-26-17)27-21-19(23)20(30(3)29-21)14-4-6-15(24)7-5-14/h4-7,10-11,32H,8-9H2,1-3H3,(H,25,26,27,29)
InChIKeyOEIPCYCFPCBLCK-UHFFFAOYSA-N
XLogP4.20
TPSA93.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.91
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[6-[[4-chloro-5-(4-fluorophenyl)-1-methylpyrazol-3-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazol-4-yl]cyclopropan-1-ol?
The IUPAC name of 1-[1-[6-[[4-chloro-5-(4-fluorophenyl)-1-methylpyrazol-3-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazol-4-yl]cyclopropan-1-ol (CID 134440367) is 1-[1-[6-[[4-chloro-5-(4-fluorophenyl)-1-methylpyrazol-3-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazol-4-yl]cyclopropan-1-ol.
What is the SMILES notation for 1-[1-[6-[[4-chloro-5-(4-fluorophenyl)-1-methylpyrazol-3-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazol-4-yl]cyclopropan-1-ol?
The canonical SMILES for 1-[1-[6-[[4-chloro-5-(4-fluorophenyl)-1-methylpyrazol-3-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazol-4-yl]cyclopropan-1-ol is Cc1nn(-c2cc(Nc3nn(C)c(-c4ccc(F)cc4)c3Cl)ncn2)c(C)c1C1(O)CC1.
What is the InChIKey of 1-[1-[6-[[4-chloro-5-(4-fluorophenyl)-1-methylpyrazol-3-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazol-4-yl]cyclopropan-1-ol?
The InChIKey is OEIPCYCFPCBLCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClFN7O/c1-12-18(22(32)8-9-22)13(2)31(28-12)17-10-16(25-11-26-17)27-21-19(23)20(30(3)29-21)14-4-6-15(24)7-5-14/h4-7,10-11,32H,8-9H2,1-3H3,(H,25,26,27,29).
What are the key properties of 1-[1-[6-[[4-chloro-5-(4-fluorophenyl)-1-methylpyrazol-3-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazol-4-yl]cyclopropan-1-ol?
1-[1-[6-[[4-chloro-5-(4-fluorophenyl)-1-methylpyrazol-3-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazol-4-yl]cyclopropan-1-ol has a molecular weight of 453.91 g/mol, XLogP of 4.20, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[6-[[4-chloro-5-(4-fluorophenyl)-1-methylpyrazol-3-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazol-4-yl]cyclopropan-1-ol is sourced from PubChem (CID 134440367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).