N-[4,6-dimethoxy-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrimidin-5-yl]-5-[(3,3,4,6-tetramethyl-2H-1-benzofuran-5-yl)methyl]furan-2-carboxamide

About N-[4,6-dimethoxy-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrimidin-5-yl]-5-[(3,3,4,6-tetramethyl-2H-1-benzofuran-5-yl)methyl]furan-2-carboxamide

N-[4,6-dimethoxy-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrimidin-5-yl]-5-[(3,3,4,6-tetramethyl-2H-1-benzofuran-5-yl)methyl]furan-2-carboxamide (PubChem CID 10312233) has the molecular formula C32H44N6O5 and a molecular weight of 592.74 g/mol. Its IUPAC name is N-[4,6-dimethoxy-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrimidin-5-yl]-5-[(3,3,4,6-tetramethyl-2H-1-benzofuran-5-yl)methyl]furan-2-carboxamide.

Molecular Properties

Compound Name	N-[4,6-dimethoxy-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrimidin-5-yl]-5-[(3,3,4,6-tetramethyl-2H-1-benzofuran-5-yl)methyl]furan-2-carboxamide
PubChem CID	10312233
Molecular Formula	C32H44N6O5
Molecular Weight	592.74 g/mol
Exact Mass	592.34
IUPAC Name	N-[4,6-dimethoxy-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrimidin-5-yl]-5-[(3,3,4,6-tetramethyl-2H-1-benzofuran-5-yl)methyl]furan-2-carboxamide
SMILES	COc1nc(NCCCN2CCN(C)CC2)nc(OC)c1NC(=O)c1ccc(Cc2c(C)cc3c(c2C)C(C)(C)CO3)o1
InChI	InChI=1S/C32H44N6O5/c1-20-17-25-26(32(3,4)19-42-25)21(2)23(20)18-22-9-10-24(43-22)28(39)34-27-29(40-6)35-31(36-30(27)41-7)33-11-8-12-38-15-13-37(5)14-16-38/h9-10,17H,8,11-16,18-19H2,1-7H3,(H,34,39)(H,33,35,36)
InChIKey	ZFXQWKYFCBJPDA-UHFFFAOYSA-N
XLogP	4.27
TPSA	114.22 Å²
H-Bond Donors	2
H-Bond Acceptors	10
Rotatable Bonds	11
Heavy Atoms	43
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	592.74
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[4,6-dimethoxy-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrimidin-5-yl]-5-[(3,3,4,6-tetramethyl-2H-1-benzofuran-5-yl)methyl]furan-2-carboxamide?

The IUPAC name of N-[4,6-dimethoxy-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrimidin-5-yl]-5-[(3,3,4,6-tetramethyl-2H-1-benzofuran-5-yl)methyl]furan-2-carboxamide (CID 10312233) is N-[4,6-dimethoxy-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrimidin-5-yl]-5-[(3,3,4,6-tetramethyl-2H-1-benzofuran-5-yl)methyl]furan-2-carboxamide.

What is the SMILES notation for N-[4,6-dimethoxy-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrimidin-5-yl]-5-[(3,3,4,6-tetramethyl-2H-1-benzofuran-5-yl)methyl]furan-2-carboxamide?

The canonical SMILES for N-[4,6-dimethoxy-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrimidin-5-yl]-5-[(3,3,4,6-tetramethyl-2H-1-benzofuran-5-yl)methyl]furan-2-carboxamide is COc1nc(NCCCN2CCN(C)CC2)nc(OC)c1NC(=O)c1ccc(Cc2c(C)cc3c(c2C)C(C)(C)CO3)o1.

What is the InChIKey of N-[4,6-dimethoxy-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrimidin-5-yl]-5-[(3,3,4,6-tetramethyl-2H-1-benzofuran-5-yl)methyl]furan-2-carboxamide?

The InChIKey is ZFXQWKYFCBJPDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H44N6O5/c1-20-17-25-26(32(3,4)19-42-25)21(2)23(20)18-22-9-10-24(43-22)28(39)34-27-29(40-6)35-31(36-30(27)41-7)33-11-8-12-38-15-13-37(5)14-16-38/h9-10,17H,8,11-16,18-19H2,1-7H3,(H,34,39)(H,33,35,36).

What are the key properties of N-[4,6-dimethoxy-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrimidin-5-yl]-5-[(3,3,4,6-tetramethyl-2H-1-benzofuran-5-yl)methyl]furan-2-carboxamide?

N-[4,6-dimethoxy-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrimidin-5-yl]-5-[(3,3,4,6-tetramethyl-2H-1-benzofuran-5-yl)methyl]furan-2-carboxamide has a molecular weight of 592.74 g/mol, XLogP of 4.27, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4,6-dimethoxy-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrimidin-5-yl]-5-[(3,3,4,6-tetramethyl-2H-1-benzofuran-5-yl)methyl]furan-2-carboxamide is sourced from PubChem (CID 10312233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).