N-(3,4-difluorophenyl)-2-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidin-4-amine

C27H30F5N7O — CID 11664099

About N-(3,4-difluorophenyl)-2-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidin-4-amine

N-(3,4-difluorophenyl)-2-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidin-4-amine (PubChem CID 11664099) has the molecular formula C27H30F5N7O and a molecular weight of 563.58 g/mol. Its IUPAC name is N-(3,4-difluorophenyl)-2-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidin-4-amine.

Molecular Properties

• Compound Name: N-(3,4-difluorophenyl)-2-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidin-4-amine
• PubChem CID: 11664099
• Molecular Formula: C27H30F5N7O
• Molecular Weight: 563.58 g/mol
• Exact Mass: 563.24
• IUPAC Name: N-(3,4-difluorophenyl)-2-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidin-4-amine
• SMILES: C[C@@H]1CN(Cc2nc(Nc3ccc(F)c(F)c3)cc(N3CCN(c4ncccc4C(F)(F)F)CC3)n2)C[C@H](C)O1
• InChI: InChI=1S/C27H30F5N7O/c1-17-14-37(15-18(2)40-17)16-24-35-23(34-19-5-6-21(28)22(29)12-19)13-25(36-24)38-8-10-39(11-9-38)26-20(27(30,31)32)4-3-7-33-26/h3-7,12-13,17-18H,8-11,14-16H2,1-2H3,(H,34,35,36)/t17-,18+
• InChIKey: QQYQILBPRYGPBB-HDICACEKSA-N
• XLogP: 4.85
• TPSA: 69.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.58
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-(3,4-difluorophenyl)-2-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidin-4-amine?

The IUPAC name of N-(3,4-difluorophenyl)-2-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidin-4-amine (CID 11664099) is N-(3,4-difluorophenyl)-2-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidin-4-amine.

What is the SMILES notation for N-(3,4-difluorophenyl)-2-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidin-4-amine?

The canonical SMILES for N-(3,4-difluorophenyl)-2-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidin-4-amine is C[C@@H]1CN(Cc2nc(Nc3ccc(F)c(F)c3)cc(N3CCN(c4ncccc4C(F)(F)F)CC3)n2)C[C@H](C)O1.

What is the InChIKey of N-(3,4-difluorophenyl)-2-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidin-4-amine?

The InChIKey is QQYQILBPRYGPBB-HDICACEKSA-N. The full InChI is InChI=1S/C27H30F5N7O/c1-17-14-37(15-18(2)40-17)16-24-35-23(34-19-5-6-21(28)22(29)12-19)13-25(36-24)38-8-10-39(11-9-38)26-20(27(30,31)32)4-3-7-33-26/h3-7,12-13,17-18H,8-11,14-16H2,1-2H3,(H,34,35,36)/t17-,18+.

What are the key properties of N-(3,4-difluorophenyl)-2-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidin-4-amine?

N-(3,4-difluorophenyl)-2-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidin-4-amine has a molecular weight of 563.58 g/mol, XLogP of 4.85, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3,4-difluorophenyl)-2-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidin-4-amine is sourced from PubChem (CID 11664099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).