[1-[4-[(4,4-difluorocyclohexyl)amino]-6-morpholin-4-ylpyrimidin-2-yl]-4-methylpyrazol-3-yl]methanol;N-(4,4-difluorocyclohexyl)-2-[3-(fluoromethyl)-4-methylpyrazol-1-yl]-6-morpholin-4-ylpyrimidin-4-amine

C38H51F5N12O3 — CID 160720642

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

[1-[4-[(4,4-difluorocyclohexyl)amino]-6-morpholin-4-ylpyrimidin-2-yl]-4-methylpyrazol-3-yl]methanol;N-(4,4-difluorocyclohexyl)-2-[3-(fluoromethyl)-4-methylpyrazol-1-yl]-6-morpholin-4-ylpyrimidin-4-amine (PubChem CID 160720642) has the molecular formula C38H51F5N12O3 and a molecular weight of 818.90 g/mol. Its IUPAC name is [1-[4-[(4,4-difluorocyclohexyl)amino]-6-morpholin-4-ylpyrimidin-2-yl]-4-methylpyrazol-3-yl]methanol;N-(4,4-difluorocyclohexyl)-2-[3-(fluoromethyl)-4-methylpyrazol-1-yl]-6-morpholin-4-ylpyrimidin-4-amine.

Molecular Properties

• Compound Name: [1-[4-[(4,4-difluorocyclohexyl)amino]-6-morpholin-4-ylpyrimidin-2-yl]-4-methylpyrazol-3-yl]methanol;N-(4,4-difluorocyclohexyl)-2-[3-(fluoromethyl)-4-methylpyrazol-1-yl]-6-morpholin-4-ylpyrimidin-4-amine
• PubChem CID: 160720642
• Molecular Formula: C38H51F5N12O3
• Molecular Weight: 818.90 g/mol
• Exact Mass: 818.41
• IUPAC Name: [1-[4-[(4,4-difluorocyclohexyl)amino]-6-morpholin-4-ylpyrimidin-2-yl]-4-methylpyrazol-3-yl]methanol;N-(4,4-difluorocyclohexyl)-2-[3-(fluoromethyl)-4-methylpyrazol-1-yl]-6-morpholin-4-ylpyrimidin-4-amine
• SMILES: Cc1cn(-c2nc(NC3CCC(F)(F)CC3)cc(N3CCOCC3)n2)nc1CF.Cc1cn(-c2nc(NC3CCC(F)(F)CC3)cc(N3CCOCC3)n2)nc1CO
• InChI: InChI=1S/C19H25F3N6O.C19H26F2N6O2/c1-13-12-28(26-15(13)11-20)18-24-16(23-14-2-4-19(21,22)5-3-14)10-17(25-18)27-6-8-29-9-7-27;1-13-11-27(25-15(13)12-28)18-23-16(22-14-2-4-19(20,21)5-3-14)10-17(24-18)26-6-8-29-9-7-26/h10,12,14H,2-9,11H2,1H3,(H,23,24,25);10-11,14,28H,2-9,12H2,1H3,(H,22,23,24)
• InChIKey: RTBBMGPLNSMWLW-UHFFFAOYSA-N
• XLogP: 5.56
• TPSA: 156.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 10
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	818.90
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of [1-[4-[(4,4-difluorocyclohexyl)amino]-6-morpholin-4-ylpyrimidin-2-yl]-4-methylpyrazol-3-yl]methanol;N-(4,4-difluorocyclohexyl)-2-[3-(fluoromethyl)-4-methylpyrazol-1-yl]-6-morpholin-4-ylpyrimidin-4-amine?

The IUPAC name of [1-[4-[(4,4-difluorocyclohexyl)amino]-6-morpholin-4-ylpyrimidin-2-yl]-4-methylpyrazol-3-yl]methanol;N-(4,4-difluorocyclohexyl)-2-[3-(fluoromethyl)-4-methylpyrazol-1-yl]-6-morpholin-4-ylpyrimidin-4-amine (CID 160720642) is [1-[4-[(4,4-difluorocyclohexyl)amino]-6-morpholin-4-ylpyrimidin-2-yl]-4-methylpyrazol-3-yl]methanol;N-(4,4-difluorocyclohexyl)-2-[3-(fluoromethyl)-4-methylpyrazol-1-yl]-6-morpholin-4-ylpyrimidin-4-amine.

What is the SMILES notation for [1-[4-[(4,4-difluorocyclohexyl)amino]-6-morpholin-4-ylpyrimidin-2-yl]-4-methylpyrazol-3-yl]methanol;N-(4,4-difluorocyclohexyl)-2-[3-(fluoromethyl)-4-methylpyrazol-1-yl]-6-morpholin-4-ylpyrimidin-4-amine?

The canonical SMILES for [1-[4-[(4,4-difluorocyclohexyl)amino]-6-morpholin-4-ylpyrimidin-2-yl]-4-methylpyrazol-3-yl]methanol;N-(4,4-difluorocyclohexyl)-2-[3-(fluoromethyl)-4-methylpyrazol-1-yl]-6-morpholin-4-ylpyrimidin-4-amine is Cc1cn(-c2nc(NC3CCC(F)(F)CC3)cc(N3CCOCC3)n2)nc1CF.Cc1cn(-c2nc(NC3CCC(F)(F)CC3)cc(N3CCOCC3)n2)nc1CO.

What is the InChIKey of [1-[4-[(4,4-difluorocyclohexyl)amino]-6-morpholin-4-ylpyrimidin-2-yl]-4-methylpyrazol-3-yl]methanol;N-(4,4-difluorocyclohexyl)-2-[3-(fluoromethyl)-4-methylpyrazol-1-yl]-6-morpholin-4-ylpyrimidin-4-amine?

The InChIKey is RTBBMGPLNSMWLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25F3N6O.C19H26F2N6O2/c1-13-12-28(26-15(13)11-20)18-24-16(23-14-2-4-19(21,22)5-3-14)10-17(25-18)27-6-8-29-9-7-27;1-13-11-27(25-15(13)12-28)18-23-16(22-14-2-4-19(20,21)5-3-14)10-17(24-18)26-6-8-29-9-7-26/h10,12,14H,2-9,11H2,1H3,(H,23,24,25);10-11,14,28H,2-9,12H2,1H3,(H,22,23,24).

What are the key properties of [1-[4-[(4,4-difluorocyclohexyl)amino]-6-morpholin-4-ylpyrimidin-2-yl]-4-methylpyrazol-3-yl]methanol;N-(4,4-difluorocyclohexyl)-2-[3-(fluoromethyl)-4-methylpyrazol-1-yl]-6-morpholin-4-ylpyrimidin-4-amine?

[1-[4-[(4,4-difluorocyclohexyl)amino]-6-morpholin-4-ylpyrimidin-2-yl]-4-methylpyrazol-3-yl]methanol;N-(4,4-difluorocyclohexyl)-2-[3-(fluoromethyl)-4-methylpyrazol-1-yl]-6-morpholin-4-ylpyrimidin-4-amine has a molecular weight of 818.90 g/mol, XLogP of 5.56, 10 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[4-[(4,4-difluorocyclohexyl)amino]-6-morpholin-4-ylpyrimidin-2-yl]-4-methylpyrazol-3-yl]methanol;N-(4,4-difluorocyclohexyl)-2-[3-(fluoromethyl)-4-methylpyrazol-1-yl]-6-morpholin-4-ylpyrimidin-4-amine is sourced from PubChem (CID 160720642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).