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]-1-iodourea

C25H31F2IN6O4 — CID 87299291

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]-1-iodourea

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]-1-iodourea (PubChem CID 87299291) has the molecular formula C25H31F2IN6O4 and a molecular weight of 644.46 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]-1-iodourea.

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]-1-iodourea
• PubChem CID: 87299291
• Molecular Formula: C25H31F2IN6O4
• Molecular Weight: 644.46 g/mol
• Exact Mass: 644.14
• 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]-1-iodourea
• SMILES: CC1COCCN1c1nc(-c2ccc(NC(=O)N(I)CC(F)F)cc2)nc2c1CCN(C(=O)C(C)(C)O)C2
• InChI: InChI=1S/C25H31F2IN6O4/c1-15-14-38-11-10-33(15)22-18-8-9-32(23(35)25(2,3)37)12-19(18)30-21(31-22)16-4-6-17(7-5-16)29-24(36)34(28)13-20(26)27/h4-7,15,20,37H,8-14H2,1-3H3,(H,29,36)
• InChIKey: MKTUXCYMRQDADN-UHFFFAOYSA-N
• XLogP: 3.47
• TPSA: 111.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	644.46
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

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]-1-iodourea?

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]-1-iodourea (CID 87299291) 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]-1-iodourea.

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]-1-iodourea?

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]-1-iodourea is CC1COCCN1c1nc(-c2ccc(NC(=O)N(I)CC(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]-1-iodourea?

The InChIKey is MKTUXCYMRQDADN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31F2IN6O4/c1-15-14-38-11-10-33(15)22-18-8-9-32(23(35)25(2,3)37)12-19(18)30-21(31-22)16-4-6-17(7-5-16)29-24(36)34(28)13-20(26)27/h4-7,15,20,37H,8-14H2,1-3H3,(H,29,36).

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]-1-iodourea?

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]-1-iodourea has a molecular weight of 644.46 g/mol, XLogP of 3.47, 6 rotatable bonds, 2 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]-1-iodourea is sourced from PubChem (CID 87299291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).