1-[2-[[8-(2,6-difluorophenyl)-7-oxo-2-[2-(phenylcarbamoylamino)ethylamino]pyrido[2,3-d]pyrimidin-4-yl]amino]ethyl]-3-phenylurea

C31H29F2N9O3 — CID 44530365

About 1-[2-[[8-(2,6-difluorophenyl)-7-oxo-2-[2-(phenylcarbamoylamino)ethylamino]pyrido[2,3-d]pyrimidin-4-yl]amino]ethyl]-3-phenylurea

1-[2-[[8-(2,6-difluorophenyl)-7-oxo-2-[2-(phenylcarbamoylamino)ethylamino]pyrido[2,3-d]pyrimidin-4-yl]amino]ethyl]-3-phenylurea (PubChem CID 44530365) has the molecular formula C31H29F2N9O3 and a molecular weight of 613.63 g/mol. Its IUPAC name is 1-[2-[[8-(2,6-difluorophenyl)-7-oxo-2-[2-(phenylcarbamoylamino)ethylamino]pyrido[2,3-d]pyrimidin-4-yl]amino]ethyl]-3-phenylurea.

Molecular Properties

• Compound Name: 1-[2-[[8-(2,6-difluorophenyl)-7-oxo-2-[2-(phenylcarbamoylamino)ethylamino]pyrido[2,3-d]pyrimidin-4-yl]amino]ethyl]-3-phenylurea
• PubChem CID: 44530365
• Molecular Formula: C31H29F2N9O3
• Molecular Weight: 613.63 g/mol
• Exact Mass: 613.24
• IUPAC Name: 1-[2-[[8-(2,6-difluorophenyl)-7-oxo-2-[2-(phenylcarbamoylamino)ethylamino]pyrido[2,3-d]pyrimidin-4-yl]amino]ethyl]-3-phenylurea
• SMILES: O=C(NCCNc1nc(NCCNC(=O)Nc2ccccc2)c2ccc(=O)n(-c3c(F)cccc3F)c2n1)Nc1ccccc1
• InChI: InChI=1S/C31H29F2N9O3/c32-23-12-7-13-24(33)26(23)42-25(43)15-14-22-27(34-16-18-36-30(44)38-20-8-3-1-4-9-20)40-29(41-28(22)42)35-17-19-37-31(45)39-21-10-5-2-6-11-21/h1-15H,16-19H2,(H2,36,38,44)(H2,37,39,45)(H2,34,35,40,41)
• InChIKey: PVKLBBJTCAJGGN-UHFFFAOYSA-N
• XLogP: 4.53
• TPSA: 154.10 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.63
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[8-(2,6-difluorophenyl)-7-oxo-2-[2-(phenylcarbamoylamino)ethylamino]pyrido[2,3-d]pyrimidin-4-yl]amino]ethyl]-3-phenylurea?

The IUPAC name of 1-[2-[[8-(2,6-difluorophenyl)-7-oxo-2-[2-(phenylcarbamoylamino)ethylamino]pyrido[2,3-d]pyrimidin-4-yl]amino]ethyl]-3-phenylurea (CID 44530365) is 1-[2-[[8-(2,6-difluorophenyl)-7-oxo-2-[2-(phenylcarbamoylamino)ethylamino]pyrido[2,3-d]pyrimidin-4-yl]amino]ethyl]-3-phenylurea.

What is the SMILES notation for 1-[2-[[8-(2,6-difluorophenyl)-7-oxo-2-[2-(phenylcarbamoylamino)ethylamino]pyrido[2,3-d]pyrimidin-4-yl]amino]ethyl]-3-phenylurea?

The canonical SMILES for 1-[2-[[8-(2,6-difluorophenyl)-7-oxo-2-[2-(phenylcarbamoylamino)ethylamino]pyrido[2,3-d]pyrimidin-4-yl]amino]ethyl]-3-phenylurea is O=C(NCCNc1nc(NCCNC(=O)Nc2ccccc2)c2ccc(=O)n(-c3c(F)cccc3F)c2n1)Nc1ccccc1.

What is the InChIKey of 1-[2-[[8-(2,6-difluorophenyl)-7-oxo-2-[2-(phenylcarbamoylamino)ethylamino]pyrido[2,3-d]pyrimidin-4-yl]amino]ethyl]-3-phenylurea?

The InChIKey is PVKLBBJTCAJGGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29F2N9O3/c32-23-12-7-13-24(33)26(23)42-25(43)15-14-22-27(34-16-18-36-30(44)38-20-8-3-1-4-9-20)40-29(41-28(22)42)35-17-19-37-31(45)39-21-10-5-2-6-11-21/h1-15H,16-19H2,(H2,36,38,44)(H2,37,39,45)(H2,34,35,40,41).

What are the key properties of 1-[2-[[8-(2,6-difluorophenyl)-7-oxo-2-[2-(phenylcarbamoylamino)ethylamino]pyrido[2,3-d]pyrimidin-4-yl]amino]ethyl]-3-phenylurea?

1-[2-[[8-(2,6-difluorophenyl)-7-oxo-2-[2-(phenylcarbamoylamino)ethylamino]pyrido[2,3-d]pyrimidin-4-yl]amino]ethyl]-3-phenylurea has a molecular weight of 613.63 g/mol, XLogP of 4.53, 11 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[[8-(2,6-difluorophenyl)-7-oxo-2-[2-(phenylcarbamoylamino)ethylamino]pyrido[2,3-d]pyrimidin-4-yl]amino]ethyl]-3-phenylurea is sourced from PubChem (CID 44530365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).