N-butan-2-yl-2-[(2S,6R)-2-(1-cyclopropylpyrazol-4-yl)-6-methylmorpholin-4-yl]-6-[4-(difluoromethyl)cyclohexyl]-5-ethylpyrimidin-4-amine

C28H42F2N6O — CID 170983795

About N-butan-2-yl-2-[(2S,6R)-2-(1-cyclopropylpyrazol-4-yl)-6-methylmorpholin-4-yl]-6-[4-(difluoromethyl)cyclohexyl]-5-ethylpyrimidin-4-amine

N-butan-2-yl-2-[(2S,6R)-2-(1-cyclopropylpyrazol-4-yl)-6-methylmorpholin-4-yl]-6-[4-(difluoromethyl)cyclohexyl]-5-ethylpyrimidin-4-amine (PubChem CID 170983795) has the molecular formula C28H42F2N6O and a molecular weight of 516.68 g/mol. Its IUPAC name is N-butan-2-yl-2-[(2S,6R)-2-(1-cyclopropylpyrazol-4-yl)-6-methylmorpholin-4-yl]-6-[4-(difluoromethyl)cyclohexyl]-5-ethylpyrimidin-4-amine.

Molecular Properties

• Compound Name: N-butan-2-yl-2-[(2S,6R)-2-(1-cyclopropylpyrazol-4-yl)-6-methylmorpholin-4-yl]-6-[4-(difluoromethyl)cyclohexyl]-5-ethylpyrimidin-4-amine
• PubChem CID: 170983795
• Molecular Formula: C28H42F2N6O
• Molecular Weight: 516.68 g/mol
• Exact Mass: 516.34
• IUPAC Name: N-butan-2-yl-2-[(2S,6R)-2-(1-cyclopropylpyrazol-4-yl)-6-methylmorpholin-4-yl]-6-[4-(difluoromethyl)cyclohexyl]-5-ethylpyrimidin-4-amine
• SMILES: CCc1c(NC(C)CC)nc(N2C[C@@H](C)O[C@@H](c3cnn(C4CC4)c3)C2)nc1C1CCC(C(F)F)CC1
• InChI: InChI=1S/C28H42F2N6O/c1-5-17(3)32-27-23(6-2)25(19-7-9-20(10-8-19)26(29)30)33-28(34-27)35-14-18(4)37-24(16-35)21-13-31-36(15-21)22-11-12-22/h13,15,17-20,22,24,26H,5-12,14,16H2,1-4H3,(H,32,33,34)/t17?,18-,19?,20?,24-/m1/s1
• InChIKey: QDANSNHJFHYTBZ-BRKSAKKJSA-N
• XLogP: 6.29
• TPSA: 68.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.68
LogP ≤ 5	6.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-2-[(2S,6R)-2-(1-cyclopropylpyrazol-4-yl)-6-methylmorpholin-4-yl]-6-[4-(difluoromethyl)cyclohexyl]-5-ethylpyrimidin-4-amine?

The IUPAC name of N-butan-2-yl-2-[(2S,6R)-2-(1-cyclopropylpyrazol-4-yl)-6-methylmorpholin-4-yl]-6-[4-(difluoromethyl)cyclohexyl]-5-ethylpyrimidin-4-amine (CID 170983795) is N-butan-2-yl-2-[(2S,6R)-2-(1-cyclopropylpyrazol-4-yl)-6-methylmorpholin-4-yl]-6-[4-(difluoromethyl)cyclohexyl]-5-ethylpyrimidin-4-amine.

What is the SMILES notation for N-butan-2-yl-2-[(2S,6R)-2-(1-cyclopropylpyrazol-4-yl)-6-methylmorpholin-4-yl]-6-[4-(difluoromethyl)cyclohexyl]-5-ethylpyrimidin-4-amine?

The canonical SMILES for N-butan-2-yl-2-[(2S,6R)-2-(1-cyclopropylpyrazol-4-yl)-6-methylmorpholin-4-yl]-6-[4-(difluoromethyl)cyclohexyl]-5-ethylpyrimidin-4-amine is CCc1c(NC(C)CC)nc(N2C[C@@H](C)O[C@@H](c3cnn(C4CC4)c3)C2)nc1C1CCC(C(F)F)CC1.

What is the InChIKey of N-butan-2-yl-2-[(2S,6R)-2-(1-cyclopropylpyrazol-4-yl)-6-methylmorpholin-4-yl]-6-[4-(difluoromethyl)cyclohexyl]-5-ethylpyrimidin-4-amine?

The InChIKey is QDANSNHJFHYTBZ-BRKSAKKJSA-N. The full InChI is InChI=1S/C28H42F2N6O/c1-5-17(3)32-27-23(6-2)25(19-7-9-20(10-8-19)26(29)30)33-28(34-27)35-14-18(4)37-24(16-35)21-13-31-36(15-21)22-11-12-22/h13,15,17-20,22,24,26H,5-12,14,16H2,1-4H3,(H,32,33,34)/t17?,18-,19?,20?,24-/m1/s1.

What are the key properties of N-butan-2-yl-2-[(2S,6R)-2-(1-cyclopropylpyrazol-4-yl)-6-methylmorpholin-4-yl]-6-[4-(difluoromethyl)cyclohexyl]-5-ethylpyrimidin-4-amine?

N-butan-2-yl-2-[(2S,6R)-2-(1-cyclopropylpyrazol-4-yl)-6-methylmorpholin-4-yl]-6-[4-(difluoromethyl)cyclohexyl]-5-ethylpyrimidin-4-amine has a molecular weight of 516.68 g/mol, XLogP of 6.29, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-butan-2-yl-2-[(2S,6R)-2-(1-cyclopropylpyrazol-4-yl)-6-methylmorpholin-4-yl]-6-[4-(difluoromethyl)cyclohexyl]-5-ethylpyrimidin-4-amine is sourced from PubChem (CID 170983795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).