5-(2-bromo-5-tert-butylphenoxy)-N-[4,6-dimethoxy-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrimidin-5-yl]furan-2-carboxamide

C29H39BrN6O5 — CID 10189465

About 5-(2-bromo-5-tert-butylphenoxy)-N-[4,6-dimethoxy-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrimidin-5-yl]furan-2-carboxamide

5-(2-bromo-5-tert-butylphenoxy)-N-[4,6-dimethoxy-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrimidin-5-yl]furan-2-carboxamide (PubChem CID 10189465) has the molecular formula C29H39BrN6O5 and a molecular weight of 631.57 g/mol. Its IUPAC name is 5-(2-bromo-5-tert-butylphenoxy)-N-[4,6-dimethoxy-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrimidin-5-yl]furan-2-carboxamide.

Molecular Properties

• Compound Name: 5-(2-bromo-5-tert-butylphenoxy)-N-[4,6-dimethoxy-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrimidin-5-yl]furan-2-carboxamide
• PubChem CID: 10189465
• Molecular Formula: C29H39BrN6O5
• Molecular Weight: 631.57 g/mol
• Exact Mass: 630.22
• IUPAC Name: 5-(2-bromo-5-tert-butylphenoxy)-N-[4,6-dimethoxy-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrimidin-5-yl]furan-2-carboxamide
• SMILES: COc1nc(NCCCN2CCN(C)CC2)nc(OC)c1NC(=O)c1ccc(Oc2cc(C(C)(C)C)ccc2Br)o1
• InChI: InChI=1S/C29H39BrN6O5/c1-29(2,3)19-8-9-20(30)22(18-19)41-23-11-10-21(40-23)25(37)32-24-26(38-5)33-28(34-27(24)39-6)31-12-7-13-36-16-14-35(4)15-17-36/h8-11,18H,7,12-17H2,1-6H3,(H,32,37)(H,31,33,34)
• InChIKey: CDRURCRHYQMVDR-UHFFFAOYSA-N
• XLogP: 5.24
• TPSA: 114.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.57
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-(2-bromo-5-tert-butylphenoxy)-N-[4,6-dimethoxy-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrimidin-5-yl]furan-2-carboxamide?

The IUPAC name of 5-(2-bromo-5-tert-butylphenoxy)-N-[4,6-dimethoxy-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrimidin-5-yl]furan-2-carboxamide (CID 10189465) is 5-(2-bromo-5-tert-butylphenoxy)-N-[4,6-dimethoxy-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrimidin-5-yl]furan-2-carboxamide.

What is the SMILES notation for 5-(2-bromo-5-tert-butylphenoxy)-N-[4,6-dimethoxy-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrimidin-5-yl]furan-2-carboxamide?

The canonical SMILES for 5-(2-bromo-5-tert-butylphenoxy)-N-[4,6-dimethoxy-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrimidin-5-yl]furan-2-carboxamide is COc1nc(NCCCN2CCN(C)CC2)nc(OC)c1NC(=O)c1ccc(Oc2cc(C(C)(C)C)ccc2Br)o1.

What is the InChIKey of 5-(2-bromo-5-tert-butylphenoxy)-N-[4,6-dimethoxy-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrimidin-5-yl]furan-2-carboxamide?

The InChIKey is CDRURCRHYQMVDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39BrN6O5/c1-29(2,3)19-8-9-20(30)22(18-19)41-23-11-10-21(40-23)25(37)32-24-26(38-5)33-28(34-27(24)39-6)31-12-7-13-36-16-14-35(4)15-17-36/h8-11,18H,7,12-17H2,1-6H3,(H,32,37)(H,31,33,34).

What are the key properties of 5-(2-bromo-5-tert-butylphenoxy)-N-[4,6-dimethoxy-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrimidin-5-yl]furan-2-carboxamide?

5-(2-bromo-5-tert-butylphenoxy)-N-[4,6-dimethoxy-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrimidin-5-yl]furan-2-carboxamide has a molecular weight of 631.57 g/mol, XLogP of 5.24, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(2-bromo-5-tert-butylphenoxy)-N-[4,6-dimethoxy-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrimidin-5-yl]furan-2-carboxamide is sourced from PubChem (CID 10189465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).