1-[2-fluoro-4-methyl-5-[7-methyl-2-[2-(2-prop-2-ynoxyethoxy)ethylamino]pyrido[2,3-d]pyrimidin-6-yl]phenyl]-3-hexylurea

C29H37FN6O3 — CID 135390058

About 1-[2-fluoro-4-methyl-5-[7-methyl-2-[2-(2-prop-2-ynoxyethoxy)ethylamino]pyrido[2,3-d]pyrimidin-6-yl]phenyl]-3-hexylurea

1-[2-fluoro-4-methyl-5-[7-methyl-2-[2-(2-prop-2-ynoxyethoxy)ethylamino]pyrido[2,3-d]pyrimidin-6-yl]phenyl]-3-hexylurea (PubChem CID 135390058) has the molecular formula C29H37FN6O3 and a molecular weight of 536.65 g/mol. Its IUPAC name is 1-[2-fluoro-4-methyl-5-[7-methyl-2-[2-(2-prop-2-ynoxyethoxy)ethylamino]pyrido[2,3-d]pyrimidin-6-yl]phenyl]-3-hexylurea.

Molecular Properties

• Compound Name: 1-[2-fluoro-4-methyl-5-[7-methyl-2-[2-(2-prop-2-ynoxyethoxy)ethylamino]pyrido[2,3-d]pyrimidin-6-yl]phenyl]-3-hexylurea
• PubChem CID: 135390058
• Molecular Formula: C29H37FN6O3
• Molecular Weight: 536.65 g/mol
• Exact Mass: 536.29
• IUPAC Name: 1-[2-fluoro-4-methyl-5-[7-methyl-2-[2-(2-prop-2-ynoxyethoxy)ethylamino]pyrido[2,3-d]pyrimidin-6-yl]phenyl]-3-hexylurea
• SMILES: C#CCOCCOCCNc1ncc2cc(-c3cc(NC(=O)NCCCCCC)c(F)cc3C)c(C)nc2n1
• InChI: InChI=1S/C29H37FN6O3/c1-5-7-8-9-10-32-29(37)35-26-18-23(20(3)16-25(26)30)24-17-22-19-33-28(36-27(22)34-21(24)4)31-11-13-39-15-14-38-12-6-2/h2,16-19H,5,7-15H2,1,3-4H3,(H2,32,35,37)(H,31,33,34,36)
• InChIKey: HMZZTEGMVPSWGH-UHFFFAOYSA-N
• XLogP: 5.23
• TPSA: 110.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.65
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-fluoro-4-methyl-5-[7-methyl-2-[2-(2-prop-2-ynoxyethoxy)ethylamino]pyrido[2,3-d]pyrimidin-6-yl]phenyl]-3-hexylurea?

The IUPAC name of 1-[2-fluoro-4-methyl-5-[7-methyl-2-[2-(2-prop-2-ynoxyethoxy)ethylamino]pyrido[2,3-d]pyrimidin-6-yl]phenyl]-3-hexylurea (CID 135390058) is 1-[2-fluoro-4-methyl-5-[7-methyl-2-[2-(2-prop-2-ynoxyethoxy)ethylamino]pyrido[2,3-d]pyrimidin-6-yl]phenyl]-3-hexylurea.

What is the SMILES notation for 1-[2-fluoro-4-methyl-5-[7-methyl-2-[2-(2-prop-2-ynoxyethoxy)ethylamino]pyrido[2,3-d]pyrimidin-6-yl]phenyl]-3-hexylurea?

The canonical SMILES for 1-[2-fluoro-4-methyl-5-[7-methyl-2-[2-(2-prop-2-ynoxyethoxy)ethylamino]pyrido[2,3-d]pyrimidin-6-yl]phenyl]-3-hexylurea is C#CCOCCOCCNc1ncc2cc(-c3cc(NC(=O)NCCCCCC)c(F)cc3C)c(C)nc2n1.

What is the InChIKey of 1-[2-fluoro-4-methyl-5-[7-methyl-2-[2-(2-prop-2-ynoxyethoxy)ethylamino]pyrido[2,3-d]pyrimidin-6-yl]phenyl]-3-hexylurea?

The InChIKey is HMZZTEGMVPSWGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37FN6O3/c1-5-7-8-9-10-32-29(37)35-26-18-23(20(3)16-25(26)30)24-17-22-19-33-28(36-27(22)34-21(24)4)31-11-13-39-15-14-38-12-6-2/h2,16-19H,5,7-15H2,1,3-4H3,(H2,32,35,37)(H,31,33,34,36).

What are the key properties of 1-[2-fluoro-4-methyl-5-[7-methyl-2-[2-(2-prop-2-ynoxyethoxy)ethylamino]pyrido[2,3-d]pyrimidin-6-yl]phenyl]-3-hexylurea?

1-[2-fluoro-4-methyl-5-[7-methyl-2-[2-(2-prop-2-ynoxyethoxy)ethylamino]pyrido[2,3-d]pyrimidin-6-yl]phenyl]-3-hexylurea has a molecular weight of 536.65 g/mol, XLogP of 5.23, 15 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-fluoro-4-methyl-5-[7-methyl-2-[2-(2-prop-2-ynoxyethoxy)ethylamino]pyrido[2,3-d]pyrimidin-6-yl]phenyl]-3-hexylurea is sourced from PubChem (CID 135390058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).