(3-methoxyphenyl)methyl N-[2-[3-fluoro-4-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]-N-[(1S)-1-phenylethyl]carbamate

C35H40FN5O4 — CID 91373170

About (3-methoxyphenyl)methyl N-[2-[3-fluoro-4-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]-N-[(1S)-1-phenylethyl]carbamate

(3-methoxyphenyl)methyl N-[2-[3-fluoro-4-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]-N-[(1S)-1-phenylethyl]carbamate (PubChem CID 91373170) has the molecular formula C35H40FN5O4 and a molecular weight of 613.73 g/mol. Its IUPAC name is (3-methoxyphenyl)methyl N-[2-[3-fluoro-4-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]-N-[(1S)-1-phenylethyl]carbamate.

Molecular Properties

• Compound Name: (3-methoxyphenyl)methyl N-[2-[3-fluoro-4-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]-N-[(1S)-1-phenylethyl]carbamate
• PubChem CID: 91373170
• Molecular Formula: C35H40FN5O4
• Molecular Weight: 613.73 g/mol
• Exact Mass: 613.31
• IUPAC Name: (3-methoxyphenyl)methyl N-[2-[3-fluoro-4-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]-N-[(1S)-1-phenylethyl]carbamate
• SMILES: COc1cccc(COC(=O)N(c2ccnc(Nc3ccc(OCCCN4CCCCC4)c(F)c3)n2)[C@@H](C)c2ccccc2)c1
• InChI: InChI=1S/C35H40FN5O4/c1-26(28-12-5-3-6-13-28)41(35(42)45-25-27-11-9-14-30(23-27)43-2)33-17-18-37-34(39-33)38-29-15-16-32(31(36)24-29)44-22-10-21-40-19-7-4-8-20-40/h3,5-6,9,11-18,23-24,26H,4,7-8,10,19-22,25H2,1-2H3,(H,37,38,39)/t26-/m0/s1
• InChIKey: PMIZGOWPMHHTFD-SANMLTNESA-N
• XLogP: 7.53
• TPSA: 89.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.73
LogP ≤ 5	7.53
H-Bond Donors ≤ 5	1
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 (3-methoxyphenyl)methyl N-[2-[3-fluoro-4-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]-N-[(1S)-1-phenylethyl]carbamate?

The IUPAC name of (3-methoxyphenyl)methyl N-[2-[3-fluoro-4-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]-N-[(1S)-1-phenylethyl]carbamate (CID 91373170) is (3-methoxyphenyl)methyl N-[2-[3-fluoro-4-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]-N-[(1S)-1-phenylethyl]carbamate.

What is the SMILES notation for (3-methoxyphenyl)methyl N-[2-[3-fluoro-4-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]-N-[(1S)-1-phenylethyl]carbamate?

The canonical SMILES for (3-methoxyphenyl)methyl N-[2-[3-fluoro-4-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]-N-[(1S)-1-phenylethyl]carbamate is COc1cccc(COC(=O)N(c2ccnc(Nc3ccc(OCCCN4CCCCC4)c(F)c3)n2)[C@@H](C)c2ccccc2)c1.

What is the InChIKey of (3-methoxyphenyl)methyl N-[2-[3-fluoro-4-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]-N-[(1S)-1-phenylethyl]carbamate?

The InChIKey is PMIZGOWPMHHTFD-SANMLTNESA-N. The full InChI is InChI=1S/C35H40FN5O4/c1-26(28-12-5-3-6-13-28)41(35(42)45-25-27-11-9-14-30(23-27)43-2)33-17-18-37-34(39-33)38-29-15-16-32(31(36)24-29)44-22-10-21-40-19-7-4-8-20-40/h3,5-6,9,11-18,23-24,26H,4,7-8,10,19-22,25H2,1-2H3,(H,37,38,39)/t26-/m0/s1.

What are the key properties of (3-methoxyphenyl)methyl N-[2-[3-fluoro-4-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]-N-[(1S)-1-phenylethyl]carbamate?

(3-methoxyphenyl)methyl N-[2-[3-fluoro-4-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]-N-[(1S)-1-phenylethyl]carbamate has a molecular weight of 613.73 g/mol, XLogP of 7.53, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3-methoxyphenyl)methyl N-[2-[3-fluoro-4-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]-N-[(1S)-1-phenylethyl]carbamate is sourced from PubChem (CID 91373170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).