1-(2,2-difluoroethyl)-3-[4-[7-(2-hydroxy-2-methylpropanoyl)-4-(3-methylmorpholin-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea

C25H32F2N6O4 — CID 75075752

About 1-(2,2-difluoroethyl)-3-[4-[7-(2-hydroxy-2-methylpropanoyl)-4-(3-methylmorpholin-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea

1-(2,2-difluoroethyl)-3-[4-[7-(2-hydroxy-2-methylpropanoyl)-4-(3-methylmorpholin-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea (PubChem CID 75075752) has the molecular formula C25H32F2N6O4 and a molecular weight of 518.57 g/mol. Its IUPAC name is 1-(2,2-difluoroethyl)-3-[4-[7-(2-hydroxy-2-methylpropanoyl)-4-(3-methylmorpholin-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea.

Molecular Properties

• Compound Name: 1-(2,2-difluoroethyl)-3-[4-[7-(2-hydroxy-2-methylpropanoyl)-4-(3-methylmorpholin-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea
• PubChem CID: 75075752
• Molecular Formula: C25H32F2N6O4
• Molecular Weight: 518.57 g/mol
• Exact Mass: 518.25
• IUPAC Name: 1-(2,2-difluoroethyl)-3-[4-[7-(2-hydroxy-2-methylpropanoyl)-4-(3-methylmorpholin-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea
• SMILES: CC1COCCN1c1nc(-c2ccc(NC(=O)NCC(F)F)cc2)nc2c1CCN(C(=O)C(C)(C)O)C2
• InChI: InChI=1S/C25H32F2N6O4/c1-15-14-37-11-10-33(15)22-18-8-9-32(23(34)25(2,3)36)13-19(18)30-21(31-22)16-4-6-17(7-5-16)29-24(35)28-12-20(26)27/h4-7,15,20,36H,8-14H2,1-3H3,(H2,28,29,35)
• InChIKey: CEVRCQNMOPZXKE-UHFFFAOYSA-N
• XLogP: 2.41
• TPSA: 119.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.57
LogP ≤ 5	2.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-difluoroethyl)-3-[4-[7-(2-hydroxy-2-methylpropanoyl)-4-(3-methylmorpholin-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea?

The IUPAC name of 1-(2,2-difluoroethyl)-3-[4-[7-(2-hydroxy-2-methylpropanoyl)-4-(3-methylmorpholin-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea (CID 75075752) is 1-(2,2-difluoroethyl)-3-[4-[7-(2-hydroxy-2-methylpropanoyl)-4-(3-methylmorpholin-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea.

What is the SMILES notation for 1-(2,2-difluoroethyl)-3-[4-[7-(2-hydroxy-2-methylpropanoyl)-4-(3-methylmorpholin-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea?

The canonical SMILES for 1-(2,2-difluoroethyl)-3-[4-[7-(2-hydroxy-2-methylpropanoyl)-4-(3-methylmorpholin-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea is CC1COCCN1c1nc(-c2ccc(NC(=O)NCC(F)F)cc2)nc2c1CCN(C(=O)C(C)(C)O)C2.

What is the InChIKey of 1-(2,2-difluoroethyl)-3-[4-[7-(2-hydroxy-2-methylpropanoyl)-4-(3-methylmorpholin-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea?

The InChIKey is CEVRCQNMOPZXKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32F2N6O4/c1-15-14-37-11-10-33(15)22-18-8-9-32(23(34)25(2,3)36)13-19(18)30-21(31-22)16-4-6-17(7-5-16)29-24(35)28-12-20(26)27/h4-7,15,20,36H,8-14H2,1-3H3,(H2,28,29,35).

What are the key properties of 1-(2,2-difluoroethyl)-3-[4-[7-(2-hydroxy-2-methylpropanoyl)-4-(3-methylmorpholin-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea?

1-(2,2-difluoroethyl)-3-[4-[7-(2-hydroxy-2-methylpropanoyl)-4-(3-methylmorpholin-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea has a molecular weight of 518.57 g/mol, XLogP of 2.41, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,2-difluoroethyl)-3-[4-[7-(2-hydroxy-2-methylpropanoyl)-4-(3-methylmorpholin-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea is sourced from PubChem (CID 75075752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).