[1-[4-[(4,4-difluorocyclohexyl)amino]-6-[(3,5-dimethylpyrazol-1-yl)methyl]pyrimidin-2-yl]pyrazol-3-yl]methanol

C20H25F2N7O — CID 139319920

IUPAC[1-[4-[(4,4-difluorocyclohexyl)amino]-6-[(3,5-dimethylpyrazol-1-yl)methyl]pyrimidin-2-yl]pyrazol-3-yl]methanol
SMILESCc1cc(C)n(Cc2cc(NC3CCC(F)(F)CC3)nc(-n3ccc(CO)n3)n2)n1
InChIInChI=1S/C20H25F2N7O/c1-13-9-14(2)29(26-13)11-17-10-18(23-15-3-6-20(21,22)7-4-15)25-19(24-17)28-8-5-16(12-30)27-28/h5,8-10,15,30H,3-4,6-7,11-12H2,1-2H3,(H,23,24,25)
InChIKeyIAMSVOIKIJLJBD-UHFFFAOYSA-N
MW417.46 g/mol
LogP3.01
Rot. Bonds6

About [1-[4-[(4,4-difluorocyclohexyl)amino]-6-[(3,5-dimethylpyrazol-1-yl)methyl]pyrimidin-2-yl]pyrazol-3-yl]methanol

[1-[4-[(4,4-difluorocyclohexyl)amino]-6-[(3,5-dimethylpyrazol-1-yl)methyl]pyrimidin-2-yl]pyrazol-3-yl]methanol (PubChem CID 139319920) has the molecular formula C20H25F2N7O and a molecular weight of 417.46 g/mol. Its IUPAC name is [1-[4-[(4,4-difluorocyclohexyl)amino]-6-[(3,5-dimethylpyrazol-1-yl)methyl]pyrimidin-2-yl]pyrazol-3-yl]methanol.

Molecular Properties

Compound Name[1-[4-[(4,4-difluorocyclohexyl)amino]-6-[(3,5-dimethylpyrazol-1-yl)methyl]pyrimidin-2-yl]pyrazol-3-yl]methanol
PubChem CID139319920
Molecular FormulaC20H25F2N7O
Molecular Weight417.46 g/mol
Exact Mass417.21
IUPAC Name[1-[4-[(4,4-difluorocyclohexyl)amino]-6-[(3,5-dimethylpyrazol-1-yl)methyl]pyrimidin-2-yl]pyrazol-3-yl]methanol
SMILESCc1cc(C)n(Cc2cc(NC3CCC(F)(F)CC3)nc(-n3ccc(CO)n3)n2)n1
InChIInChI=1S/C20H25F2N7O/c1-13-9-14(2)29(26-13)11-17-10-18(23-15-3-6-20(21,22)7-4-15)25-19(24-17)28-8-5-16(12-30)27-28/h5,8-10,15,30H,3-4,6-7,11-12H2,1-2H3,(H,23,24,25)
InChIKeyIAMSVOIKIJLJBD-UHFFFAOYSA-N
XLogP3.01
TPSA93.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.46
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [1-[4-[(4,4-difluorocyclohexyl)amino]-6-[(3,5-dimethylpyrazol-1-yl)methyl]pyrimidin-2-yl]pyrazol-3-yl]methanol?
The IUPAC name of [1-[4-[(4,4-difluorocyclohexyl)amino]-6-[(3,5-dimethylpyrazol-1-yl)methyl]pyrimidin-2-yl]pyrazol-3-yl]methanol (CID 139319920) is [1-[4-[(4,4-difluorocyclohexyl)amino]-6-[(3,5-dimethylpyrazol-1-yl)methyl]pyrimidin-2-yl]pyrazol-3-yl]methanol.
What is the SMILES notation for [1-[4-[(4,4-difluorocyclohexyl)amino]-6-[(3,5-dimethylpyrazol-1-yl)methyl]pyrimidin-2-yl]pyrazol-3-yl]methanol?
The canonical SMILES for [1-[4-[(4,4-difluorocyclohexyl)amino]-6-[(3,5-dimethylpyrazol-1-yl)methyl]pyrimidin-2-yl]pyrazol-3-yl]methanol is Cc1cc(C)n(Cc2cc(NC3CCC(F)(F)CC3)nc(-n3ccc(CO)n3)n2)n1.
What is the InChIKey of [1-[4-[(4,4-difluorocyclohexyl)amino]-6-[(3,5-dimethylpyrazol-1-yl)methyl]pyrimidin-2-yl]pyrazol-3-yl]methanol?
The InChIKey is IAMSVOIKIJLJBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25F2N7O/c1-13-9-14(2)29(26-13)11-17-10-18(23-15-3-6-20(21,22)7-4-15)25-19(24-17)28-8-5-16(12-30)27-28/h5,8-10,15,30H,3-4,6-7,11-12H2,1-2H3,(H,23,24,25).
What are the key properties of [1-[4-[(4,4-difluorocyclohexyl)amino]-6-[(3,5-dimethylpyrazol-1-yl)methyl]pyrimidin-2-yl]pyrazol-3-yl]methanol?
[1-[4-[(4,4-difluorocyclohexyl)amino]-6-[(3,5-dimethylpyrazol-1-yl)methyl]pyrimidin-2-yl]pyrazol-3-yl]methanol has a molecular weight of 417.46 g/mol, XLogP of 3.01, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-[(4,4-difluorocyclohexyl)amino]-6-[(3,5-dimethylpyrazol-1-yl)methyl]pyrimidin-2-yl]pyrazol-3-yl]methanol is sourced from PubChem (CID 139319920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).