1-[6-[[3-[2-[6-[(4,4-difluorocyclohexyl)amino]-4-morpholin-4-yl-2-pyridinyl]-5-methylpyrazol-3-yl]-1-methylcyclohexyl]amino]-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]ethanol

C37H50F2N10O2 — CID 162606824

IUPAC1-[6-[[3-[2-[6-[(4,4-difluorocyclohexyl)amino]-4-morpholin-4-yl-2-pyridinyl]-5-methylpyrazol-3-yl]-1-methylcyclohexyl]amino]-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]ethanol
SMILESCc1cc(C)n(-c2nc(NC3(C)CCCC(c4cc(C)nn4-c4cc(N5CCOCC5)cc(NC5CCC(F)(F)CC5)n4)C3)cc(C(C)O)n2)n1
InChIInChI=1S/C37H50F2N10O2/c1-23-17-25(3)48(45-23)35-41-30(26(4)50)21-33(43-35)44-36(5)10-6-7-27(22-36)31-18-24(2)46-49(31)34-20-29(47-13-15-51-16-14-47)19-32(42-34)40-28-8-11-37(38,39)12-9-28/h17-21,26-28,50H,6-16,22H2,1-5H3,(H,40,42)(H,41,43,44)
InChIKeyKHVRNQNSFFLHLW-UHFFFAOYSA-N
MW704.87 g/mol
LogP6.58
Rot. Bonds9

About 1-[6-[[3-[2-[6-[(4,4-difluorocyclohexyl)amino]-4-morpholin-4-yl-2-pyridinyl]-5-methylpyrazol-3-yl]-1-methylcyclohexyl]amino]-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]ethanol

1-[6-[[3-[2-[6-[(4,4-difluorocyclohexyl)amino]-4-morpholin-4-yl-2-pyridinyl]-5-methylpyrazol-3-yl]-1-methylcyclohexyl]amino]-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]ethanol (PubChem CID 162606824) has the molecular formula C37H50F2N10O2 and a molecular weight of 704.87 g/mol. Its IUPAC name is 1-[6-[[3-[2-[6-[(4,4-difluorocyclohexyl)amino]-4-morpholin-4-yl-2-pyridinyl]-5-methylpyrazol-3-yl]-1-methylcyclohexyl]amino]-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]ethanol.

Molecular Properties

Compound Name1-[6-[[3-[2-[6-[(4,4-difluorocyclohexyl)amino]-4-morpholin-4-yl-2-pyridinyl]-5-methylpyrazol-3-yl]-1-methylcyclohexyl]amino]-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]ethanol
PubChem CID162606824
Molecular FormulaC37H50F2N10O2
Molecular Weight704.87 g/mol
Exact Mass704.41
IUPAC Name1-[6-[[3-[2-[6-[(4,4-difluorocyclohexyl)amino]-4-morpholin-4-yl-2-pyridinyl]-5-methylpyrazol-3-yl]-1-methylcyclohexyl]amino]-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]ethanol
SMILESCc1cc(C)n(-c2nc(NC3(C)CCCC(c4cc(C)nn4-c4cc(N5CCOCC5)cc(NC5CCC(F)(F)CC5)n4)C3)cc(C(C)O)n2)n1
InChIInChI=1S/C37H50F2N10O2/c1-23-17-25(3)48(45-23)35-41-30(26(4)50)21-33(43-35)44-36(5)10-6-7-27(22-36)31-18-24(2)46-49(31)34-20-29(47-13-15-51-16-14-47)19-32(42-34)40-28-8-11-37(38,39)12-9-28/h17-21,26-28,50H,6-16,22H2,1-5H3,(H,40,42)(H,41,43,44)
InChIKeyKHVRNQNSFFLHLW-UHFFFAOYSA-N
XLogP6.58
TPSA131.07 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500704.87
LogP ≤ 56.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Analyze 1-[6-[[3-[2-[6-[(4,4-difluorocyclohexyl)amino]-4-morpholin-4-yl-2-pyridinyl]-5-methylpyrazol-3-yl]-1-methylcyclohexyl]amino]-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]ethanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[[3-[2-[6-[(4,4-difluorocyclohexyl)amino]-4-morpholin-4-yl-2-pyridinyl]-5-methylpyrazol-3-yl]-1-methylcyclohexyl]amino]-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]ethanol?
The IUPAC name of 1-[6-[[3-[2-[6-[(4,4-difluorocyclohexyl)amino]-4-morpholin-4-yl-2-pyridinyl]-5-methylpyrazol-3-yl]-1-methylcyclohexyl]amino]-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]ethanol (CID 162606824) is 1-[6-[[3-[2-[6-[(4,4-difluorocyclohexyl)amino]-4-morpholin-4-yl-2-pyridinyl]-5-methylpyrazol-3-yl]-1-methylcyclohexyl]amino]-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]ethanol.
What is the SMILES notation for 1-[6-[[3-[2-[6-[(4,4-difluorocyclohexyl)amino]-4-morpholin-4-yl-2-pyridinyl]-5-methylpyrazol-3-yl]-1-methylcyclohexyl]amino]-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]ethanol?
The canonical SMILES for 1-[6-[[3-[2-[6-[(4,4-difluorocyclohexyl)amino]-4-morpholin-4-yl-2-pyridinyl]-5-methylpyrazol-3-yl]-1-methylcyclohexyl]amino]-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]ethanol is Cc1cc(C)n(-c2nc(NC3(C)CCCC(c4cc(C)nn4-c4cc(N5CCOCC5)cc(NC5CCC(F)(F)CC5)n4)C3)cc(C(C)O)n2)n1.
What is the InChIKey of 1-[6-[[3-[2-[6-[(4,4-difluorocyclohexyl)amino]-4-morpholin-4-yl-2-pyridinyl]-5-methylpyrazol-3-yl]-1-methylcyclohexyl]amino]-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]ethanol?
The InChIKey is KHVRNQNSFFLHLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H50F2N10O2/c1-23-17-25(3)48(45-23)35-41-30(26(4)50)21-33(43-35)44-36(5)10-6-7-27(22-36)31-18-24(2)46-49(31)34-20-29(47-13-15-51-16-14-47)19-32(42-34)40-28-8-11-37(38,39)12-9-28/h17-21,26-28,50H,6-16,22H2,1-5H3,(H,40,42)(H,41,43,44).
What are the key properties of 1-[6-[[3-[2-[6-[(4,4-difluorocyclohexyl)amino]-4-morpholin-4-yl-2-pyridinyl]-5-methylpyrazol-3-yl]-1-methylcyclohexyl]amino]-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]ethanol?
1-[6-[[3-[2-[6-[(4,4-difluorocyclohexyl)amino]-4-morpholin-4-yl-2-pyridinyl]-5-methylpyrazol-3-yl]-1-methylcyclohexyl]amino]-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]ethanol has a molecular weight of 704.87 g/mol, XLogP of 6.58, 9 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[[3-[2-[6-[(4,4-difluorocyclohexyl)amino]-4-morpholin-4-yl-2-pyridinyl]-5-methylpyrazol-3-yl]-1-methylcyclohexyl]amino]-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]ethanol is sourced from PubChem (CID 162606824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).