1-cyclopropyl-2-[5-[[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]-3-(4-fluorophenyl)-4-methylpyrazol-1-yl]ethanol

C24H26FN7O — CID 134440366

IUPAC1-cyclopropyl-2-[5-[[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]-3-(4-fluorophenyl)-4-methylpyrazol-1-yl]ethanol
SMILESCc1cc(C)n(-c2cc(Nc3c(C)c(-c4ccc(F)cc4)nn3CC(O)C3CC3)ncn2)n1
InChIInChI=1S/C24H26FN7O/c1-14-10-15(2)32(29-14)22-11-21(26-13-27-22)28-24-16(3)23(18-6-8-19(25)9-7-18)30-31(24)12-20(33)17-4-5-17/h6-11,13,17,20,33H,4-5,12H2,1-3H3,(H,26,27,28)
InChIKeyVNLMFXQGEBMRFW-UHFFFAOYSA-N
MW447.52 g/mol
LogP4.10
Rot. Bonds7

About 1-cyclopropyl-2-[5-[[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]-3-(4-fluorophenyl)-4-methylpyrazol-1-yl]ethanol

1-cyclopropyl-2-[5-[[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]-3-(4-fluorophenyl)-4-methylpyrazol-1-yl]ethanol (PubChem CID 134440366) has the molecular formula C24H26FN7O and a molecular weight of 447.52 g/mol. Its IUPAC name is 1-cyclopropyl-2-[5-[[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]-3-(4-fluorophenyl)-4-methylpyrazol-1-yl]ethanol.

Molecular Properties

Compound Name1-cyclopropyl-2-[5-[[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]-3-(4-fluorophenyl)-4-methylpyrazol-1-yl]ethanol
PubChem CID134440366
Molecular FormulaC24H26FN7O
Molecular Weight447.52 g/mol
Exact Mass447.22
IUPAC Name1-cyclopropyl-2-[5-[[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]-3-(4-fluorophenyl)-4-methylpyrazol-1-yl]ethanol
SMILESCc1cc(C)n(-c2cc(Nc3c(C)c(-c4ccc(F)cc4)nn3CC(O)C3CC3)ncn2)n1
InChIInChI=1S/C24H26FN7O/c1-14-10-15(2)32(29-14)22-11-21(26-13-27-22)28-24-16(3)23(18-6-8-19(25)9-7-18)30-31(24)12-20(33)17-4-5-17/h6-11,13,17,20,33H,4-5,12H2,1-3H3,(H,26,27,28)
InChIKeyVNLMFXQGEBMRFW-UHFFFAOYSA-N
XLogP4.10
TPSA93.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.52
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-2-[5-[[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]-3-(4-fluorophenyl)-4-methylpyrazol-1-yl]ethanol?
The IUPAC name of 1-cyclopropyl-2-[5-[[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]-3-(4-fluorophenyl)-4-methylpyrazol-1-yl]ethanol (CID 134440366) is 1-cyclopropyl-2-[5-[[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]-3-(4-fluorophenyl)-4-methylpyrazol-1-yl]ethanol.
What is the SMILES notation for 1-cyclopropyl-2-[5-[[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]-3-(4-fluorophenyl)-4-methylpyrazol-1-yl]ethanol?
The canonical SMILES for 1-cyclopropyl-2-[5-[[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]-3-(4-fluorophenyl)-4-methylpyrazol-1-yl]ethanol is Cc1cc(C)n(-c2cc(Nc3c(C)c(-c4ccc(F)cc4)nn3CC(O)C3CC3)ncn2)n1.
What is the InChIKey of 1-cyclopropyl-2-[5-[[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]-3-(4-fluorophenyl)-4-methylpyrazol-1-yl]ethanol?
The InChIKey is VNLMFXQGEBMRFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26FN7O/c1-14-10-15(2)32(29-14)22-11-21(26-13-27-22)28-24-16(3)23(18-6-8-19(25)9-7-18)30-31(24)12-20(33)17-4-5-17/h6-11,13,17,20,33H,4-5,12H2,1-3H3,(H,26,27,28).
What are the key properties of 1-cyclopropyl-2-[5-[[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]-3-(4-fluorophenyl)-4-methylpyrazol-1-yl]ethanol?
1-cyclopropyl-2-[5-[[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]-3-(4-fluorophenyl)-4-methylpyrazol-1-yl]ethanol has a molecular weight of 447.52 g/mol, XLogP of 4.10, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-2-[5-[[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]-3-(4-fluorophenyl)-4-methylpyrazol-1-yl]ethanol is sourced from PubChem (CID 134440366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).