[2-[(4,4-difluorocyclohexyl)amino]-6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]methanol;N-(4,4-difluorocyclohexyl)-4-(methoxymethyl)-6-(3-methylpyrazol-1-yl)pyrimidin-2-amine

C31H40F4N10O2 — CID 158750447

IUPAC[2-[(4,4-difluorocyclohexyl)amino]-6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]methanol;N-(4,4-difluorocyclohexyl)-4-(methoxymethyl)-6-(3-methylpyrazol-1-yl)pyrimidin-2-amine
SMILESCOCc1cc(-n2ccc(C)n2)nc(NC2CCC(F)(F)CC2)n1.Cc1ccn(-c2cc(CO)nc(NC3CCC(F)(F)CC3)n2)n1
InChIInChI=1S/C16H21F2N5O.C15H19F2N5O/c1-11-5-8-23(22-11)14-9-13(10-24-2)20-15(21-14)19-12-3-6-16(17,18)7-4-12;1-10-4-7-22(21-10)13-8-12(9-23)19-14(20-13)18-11-2-5-15(16,17)6-3-11/h5,8-9,12H,3-4,6-7,10H2,1-2H3,(H,19,20,21);4,7-8,11,23H,2-3,5-6,9H2,1H3,(H,18,19,20)
InChIKeyINKIJQPTPLSJGY-UHFFFAOYSA-N
MW660.72 g/mol
LogP5.56
Rot. Bonds9

About [2-[(4,4-difluorocyclohexyl)amino]-6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]methanol;N-(4,4-difluorocyclohexyl)-4-(methoxymethyl)-6-(3-methylpyrazol-1-yl)pyrimidin-2-amine

[2-[(4,4-difluorocyclohexyl)amino]-6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]methanol;N-(4,4-difluorocyclohexyl)-4-(methoxymethyl)-6-(3-methylpyrazol-1-yl)pyrimidin-2-amine (PubChem CID 158750447) has the molecular formula C31H40F4N10O2 and a molecular weight of 660.72 g/mol. Its IUPAC name is [2-[(4,4-difluorocyclohexyl)amino]-6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]methanol;N-(4,4-difluorocyclohexyl)-4-(methoxymethyl)-6-(3-methylpyrazol-1-yl)pyrimidin-2-amine.

Molecular Properties

Compound Name[2-[(4,4-difluorocyclohexyl)amino]-6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]methanol;N-(4,4-difluorocyclohexyl)-4-(methoxymethyl)-6-(3-methylpyrazol-1-yl)pyrimidin-2-amine
PubChem CID158750447
Molecular FormulaC31H40F4N10O2
Molecular Weight660.72 g/mol
Exact Mass660.33
IUPAC Name[2-[(4,4-difluorocyclohexyl)amino]-6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]methanol;N-(4,4-difluorocyclohexyl)-4-(methoxymethyl)-6-(3-methylpyrazol-1-yl)pyrimidin-2-amine
SMILESCOCc1cc(-n2ccc(C)n2)nc(NC2CCC(F)(F)CC2)n1.Cc1ccn(-c2cc(CO)nc(NC3CCC(F)(F)CC3)n2)n1
InChIInChI=1S/C16H21F2N5O.C15H19F2N5O/c1-11-5-8-23(22-11)14-9-13(10-24-2)20-15(21-14)19-12-3-6-16(17,18)7-4-12;1-10-4-7-22(21-10)13-8-12(9-23)19-14(20-13)18-11-2-5-15(16,17)6-3-11/h5,8-9,12H,3-4,6-7,10H2,1-2H3,(H,19,20,21);4,7-8,11,23H,2-3,5-6,9H2,1H3,(H,18,19,20)
InChIKeyINKIJQPTPLSJGY-UHFFFAOYSA-N
XLogP5.56
TPSA140.72 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500660.72
LogP ≤ 55.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Analyze [2-[(4,4-difluorocyclohexyl)amino]-6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]methanol;N-(4,4-difluorocyclohexyl)-4-(methoxymethyl)-6-(3-methylpyrazol-1-yl)pyrimidin-2-amine with MolForge

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Related Compounds

[1-[4-[(4,4-Difluorocyclohexyl)amino]-6-methylpyrimidin-2-yl]pyrazol-3-yl]methanol
CID 132206654
1-[4-[2-[(4,4-Difluorocyclohexyl)amino]-6-[3-(hydroxymethyl)pyrazol-1-yl]pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 132206712
N-(4,4-difluorocyclohexyl)-4-(methoxymethyl)-6-(3-methylpyrazol-1-yl)pyrimidin-2-amine
CID 132206980
N-(4,4-difluorocyclohexyl)-4-(methoxymethyl)-6-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-2-amine
CID 132206986
2-[[6-[(4,4-Difluorocyclohexyl)amino]-2-[3-(hydroxymethyl)pyrazol-1-yl]pyrimidin-4-yl]-(2-hydroxyethyl)amino]ethanol
CID 132207115
[6-[(4,4-Difluorocyclohexyl)amino]-2-(3-methylpyrazol-1-yl)pyrimidin-4-yl]methyl carbamate
CID 139300211
[2-[(4,4-Difluorocyclohexyl)amino]-6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]methanol
CID 139300261
N-(4,4-difluorocyclohexyl)-6-(methoxymethyl)-2-(3-methylpyrazol-1-yl)pyrimidin-4-amine
CID 139300346
[1-[4-[(4,4-Difluorocyclohexyl)amino]-6-(5-methyl-2,5-dihydro-1,2,4-oxadiazol-3-yl)pyrimidin-2-yl]pyrazol-3-yl]methanol
CID 139300360
N-(4,4-difluorocyclohexyl)-6-(methoxymethyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-4-amine
CID 139300437
[6-[(4,4-Difluorocyclohexyl)amino]-2-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-4-yl]methanol
CID 139300537
[2-[(4,4-Difluorocyclohexyl)amino]-6-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-4-yl]methanol
CID 139300546

Frequently Asked Questions

What is the IUPAC name of [2-[(4,4-difluorocyclohexyl)amino]-6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]methanol;N-(4,4-difluorocyclohexyl)-4-(methoxymethyl)-6-(3-methylpyrazol-1-yl)pyrimidin-2-amine?
The IUPAC name of [2-[(4,4-difluorocyclohexyl)amino]-6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]methanol;N-(4,4-difluorocyclohexyl)-4-(methoxymethyl)-6-(3-methylpyrazol-1-yl)pyrimidin-2-amine (CID 158750447) is [2-[(4,4-difluorocyclohexyl)amino]-6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]methanol;N-(4,4-difluorocyclohexyl)-4-(methoxymethyl)-6-(3-methylpyrazol-1-yl)pyrimidin-2-amine.
What is the SMILES notation for [2-[(4,4-difluorocyclohexyl)amino]-6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]methanol;N-(4,4-difluorocyclohexyl)-4-(methoxymethyl)-6-(3-methylpyrazol-1-yl)pyrimidin-2-amine?
The canonical SMILES for [2-[(4,4-difluorocyclohexyl)amino]-6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]methanol;N-(4,4-difluorocyclohexyl)-4-(methoxymethyl)-6-(3-methylpyrazol-1-yl)pyrimidin-2-amine is COCc1cc(-n2ccc(C)n2)nc(NC2CCC(F)(F)CC2)n1.Cc1ccn(-c2cc(CO)nc(NC3CCC(F)(F)CC3)n2)n1.
What is the InChIKey of [2-[(4,4-difluorocyclohexyl)amino]-6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]methanol;N-(4,4-difluorocyclohexyl)-4-(methoxymethyl)-6-(3-methylpyrazol-1-yl)pyrimidin-2-amine?
The InChIKey is INKIJQPTPLSJGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F2N5O.C15H19F2N5O/c1-11-5-8-23(22-11)14-9-13(10-24-2)20-15(21-14)19-12-3-6-16(17,18)7-4-12;1-10-4-7-22(21-10)13-8-12(9-23)19-14(20-13)18-11-2-5-15(16,17)6-3-11/h5,8-9,12H,3-4,6-7,10H2,1-2H3,(H,19,20,21);4,7-8,11,23H,2-3,5-6,9H2,1H3,(H,18,19,20).
What are the key properties of [2-[(4,4-difluorocyclohexyl)amino]-6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]methanol;N-(4,4-difluorocyclohexyl)-4-(methoxymethyl)-6-(3-methylpyrazol-1-yl)pyrimidin-2-amine?
[2-[(4,4-difluorocyclohexyl)amino]-6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]methanol;N-(4,4-difluorocyclohexyl)-4-(methoxymethyl)-6-(3-methylpyrazol-1-yl)pyrimidin-2-amine has a molecular weight of 660.72 g/mol, XLogP of 5.56, 9 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4,4-difluorocyclohexyl)amino]-6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]methanol;N-(4,4-difluorocyclohexyl)-4-(methoxymethyl)-6-(3-methylpyrazol-1-yl)pyrimidin-2-amine is sourced from PubChem (CID 158750447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).