(1,3-dimethyl-3,6-dihydro-2H-pyridin-4-yl) N-[2-[3-[(5-ethoxypyrazin-2-yl)carbamoyl-methylamino]-4,4-difluoropiperidin-1-yl]pyrimidin-4-yl]carbamate

C25H33F2N9O4 — CID 178147280

About (1,3-dimethyl-3,6-dihydro-2H-pyridin-4-yl) N-[2-[3-[(5-ethoxypyrazin-2-yl)carbamoyl-methylamino]-4,4-difluoropiperidin-1-yl]pyrimidin-4-yl]carbamate

(1,3-dimethyl-3,6-dihydro-2H-pyridin-4-yl) N-[2-[3-[(5-ethoxypyrazin-2-yl)carbamoyl-methylamino]-4,4-difluoropiperidin-1-yl]pyrimidin-4-yl]carbamate (PubChem CID 178147280) has the molecular formula C25H33F2N9O4 and a molecular weight of 561.59 g/mol. Its IUPAC name is (1,3-dimethyl-3,6-dihydro-2H-pyridin-4-yl) N-[2-[3-[(5-ethoxypyrazin-2-yl)carbamoyl-methylamino]-4,4-difluoropiperidin-1-yl]pyrimidin-4-yl]carbamate.

Molecular Properties

• Compound Name: (1,3-dimethyl-3,6-dihydro-2H-pyridin-4-yl) N-[2-[3-[(5-ethoxypyrazin-2-yl)carbamoyl-methylamino]-4,4-difluoropiperidin-1-yl]pyrimidin-4-yl]carbamate
• PubChem CID: 178147280
• Molecular Formula: C25H33F2N9O4
• Molecular Weight: 561.59 g/mol
• Exact Mass: 561.26
• IUPAC Name: (1,3-dimethyl-3,6-dihydro-2H-pyridin-4-yl) N-[2-[3-[(5-ethoxypyrazin-2-yl)carbamoyl-methylamino]-4,4-difluoropiperidin-1-yl]pyrimidin-4-yl]carbamate
• SMILES: CCOc1cnc(NC(=O)N(C)C2CN(c3nccc(NC(=O)OC4=CCN(C)CC4C)n3)CCC2(F)F)cn1
• InChI: InChI=1S/C25H33F2N9O4/c1-5-39-21-13-29-20(12-30-21)32-23(37)35(4)18-15-36(11-8-25(18,26)27)22-28-9-6-19(31-22)33-24(38)40-17-7-10-34(3)14-16(17)2/h6-7,9,12-13,16,18H,5,8,10-11,14-15H2,1-4H3,(H,29,32,37)(H,28,31,33,38)
• InChIKey: ILHDAXUXSMPZDI-UHFFFAOYSA-N
• XLogP: 3.06
• TPSA: 137.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.59
LogP ≤ 5	3.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (1,3-dimethyl-3,6-dihydro-2H-pyridin-4-yl) N-[2-[3-[(5-ethoxypyrazin-2-yl)carbamoyl-methylamino]-4,4-difluoropiperidin-1-yl]pyrimidin-4-yl]carbamate?

The IUPAC name of (1,3-dimethyl-3,6-dihydro-2H-pyridin-4-yl) N-[2-[3-[(5-ethoxypyrazin-2-yl)carbamoyl-methylamino]-4,4-difluoropiperidin-1-yl]pyrimidin-4-yl]carbamate (CID 178147280) is (1,3-dimethyl-3,6-dihydro-2H-pyridin-4-yl) N-[2-[3-[(5-ethoxypyrazin-2-yl)carbamoyl-methylamino]-4,4-difluoropiperidin-1-yl]pyrimidin-4-yl]carbamate.

What is the SMILES notation for (1,3-dimethyl-3,6-dihydro-2H-pyridin-4-yl) N-[2-[3-[(5-ethoxypyrazin-2-yl)carbamoyl-methylamino]-4,4-difluoropiperidin-1-yl]pyrimidin-4-yl]carbamate?

The canonical SMILES for (1,3-dimethyl-3,6-dihydro-2H-pyridin-4-yl) N-[2-[3-[(5-ethoxypyrazin-2-yl)carbamoyl-methylamino]-4,4-difluoropiperidin-1-yl]pyrimidin-4-yl]carbamate is CCOc1cnc(NC(=O)N(C)C2CN(c3nccc(NC(=O)OC4=CCN(C)CC4C)n3)CCC2(F)F)cn1.

What is the InChIKey of (1,3-dimethyl-3,6-dihydro-2H-pyridin-4-yl) N-[2-[3-[(5-ethoxypyrazin-2-yl)carbamoyl-methylamino]-4,4-difluoropiperidin-1-yl]pyrimidin-4-yl]carbamate?

The InChIKey is ILHDAXUXSMPZDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33F2N9O4/c1-5-39-21-13-29-20(12-30-21)32-23(37)35(4)18-15-36(11-8-25(18,26)27)22-28-9-6-19(31-22)33-24(38)40-17-7-10-34(3)14-16(17)2/h6-7,9,12-13,16,18H,5,8,10-11,14-15H2,1-4H3,(H,29,32,37)(H,28,31,33,38).

What are the key properties of (1,3-dimethyl-3,6-dihydro-2H-pyridin-4-yl) N-[2-[3-[(5-ethoxypyrazin-2-yl)carbamoyl-methylamino]-4,4-difluoropiperidin-1-yl]pyrimidin-4-yl]carbamate?

(1,3-dimethyl-3,6-dihydro-2H-pyridin-4-yl) N-[2-[3-[(5-ethoxypyrazin-2-yl)carbamoyl-methylamino]-4,4-difluoropiperidin-1-yl]pyrimidin-4-yl]carbamate has a molecular weight of 561.59 g/mol, XLogP of 3.06, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (1,3-dimethyl-3,6-dihydro-2H-pyridin-4-yl) N-[2-[3-[(5-ethoxypyrazin-2-yl)carbamoyl-methylamino]-4,4-difluoropiperidin-1-yl]pyrimidin-4-yl]carbamate is sourced from PubChem (CID 178147280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).