pyridin-3-ylmethyl N-(2,4-dimethoxyphenyl)-N-[2-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]carbamate

C31H35N7O5 — CID 69201258

About pyridin-3-ylmethyl N-(2,4-dimethoxyphenyl)-N-[2-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]carbamate

pyridin-3-ylmethyl N-(2,4-dimethoxyphenyl)-N-[2-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]carbamate (PubChem CID 69201258) has the molecular formula C31H35N7O5 and a molecular weight of 585.67 g/mol. Its IUPAC name is pyridin-3-ylmethyl N-(2,4-dimethoxyphenyl)-N-[2-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]carbamate.

Molecular Properties

• Compound Name: pyridin-3-ylmethyl N-(2,4-dimethoxyphenyl)-N-[2-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]carbamate
• PubChem CID: 69201258
• Molecular Formula: C31H35N7O5
• Molecular Weight: 585.67 g/mol
• Exact Mass: 585.27
• IUPAC Name: pyridin-3-ylmethyl N-(2,4-dimethoxyphenyl)-N-[2-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]carbamate
• SMILES: COc1ccc(N(C(=O)OCc2cccnc2)c2ccnc(Nc3ccc(N4CCN(C)CC4)c(OC)c3)n2)c(OC)c1
• InChI: InChI=1S/C31H35N7O5/c1-36-14-16-37(17-15-36)25-9-7-23(18-27(25)41-3)34-30-33-13-11-29(35-30)38(26-10-8-24(40-2)19-28(26)42-4)31(39)43-21-22-6-5-12-32-20-22/h5-13,18-20H,14-17,21H2,1-4H3,(H,33,34,35)
• InChIKey: WUBCSJQVYIMMGC-UHFFFAOYSA-N
• XLogP: 4.87
• TPSA: 114.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.67
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of pyridin-3-ylmethyl N-(2,4-dimethoxyphenyl)-N-[2-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]carbamate?

The IUPAC name of pyridin-3-ylmethyl N-(2,4-dimethoxyphenyl)-N-[2-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]carbamate (CID 69201258) is pyridin-3-ylmethyl N-(2,4-dimethoxyphenyl)-N-[2-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]carbamate.

What is the SMILES notation for pyridin-3-ylmethyl N-(2,4-dimethoxyphenyl)-N-[2-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]carbamate?

The canonical SMILES for pyridin-3-ylmethyl N-(2,4-dimethoxyphenyl)-N-[2-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]carbamate is COc1ccc(N(C(=O)OCc2cccnc2)c2ccnc(Nc3ccc(N4CCN(C)CC4)c(OC)c3)n2)c(OC)c1.

What is the InChIKey of pyridin-3-ylmethyl N-(2,4-dimethoxyphenyl)-N-[2-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]carbamate?

The InChIKey is WUBCSJQVYIMMGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N7O5/c1-36-14-16-37(17-15-36)25-9-7-23(18-27(25)41-3)34-30-33-13-11-29(35-30)38(26-10-8-24(40-2)19-28(26)42-4)31(39)43-21-22-6-5-12-32-20-22/h5-13,18-20H,14-17,21H2,1-4H3,(H,33,34,35).

What are the key properties of pyridin-3-ylmethyl N-(2,4-dimethoxyphenyl)-N-[2-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]carbamate?

pyridin-3-ylmethyl N-(2,4-dimethoxyphenyl)-N-[2-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]carbamate has a molecular weight of 585.67 g/mol, XLogP of 4.87, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for pyridin-3-ylmethyl N-(2,4-dimethoxyphenyl)-N-[2-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]carbamate is sourced from PubChem (CID 69201258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).