6-[5-[(4-methylsulfanylpiperazin-1-yl)methyl]furan-2-yl]-N-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)phenyl]quinazolin-4-amine

C30H29N9O2S — CID 137398412

About 6-[5-[(4-methylsulfanylpiperazin-1-yl)methyl]furan-2-yl]-N-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)phenyl]quinazolin-4-amine

6-[5-[(4-methylsulfanylpiperazin-1-yl)methyl]furan-2-yl]-N-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)phenyl]quinazolin-4-amine (PubChem CID 137398412) has the molecular formula C30H29N9O2S and a molecular weight of 579.69 g/mol. Its IUPAC name is 6-[5-[(4-methylsulfanylpiperazin-1-yl)methyl]furan-2-yl]-N-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)phenyl]quinazolin-4-amine.

Molecular Properties

• Compound Name: 6-[5-[(4-methylsulfanylpiperazin-1-yl)methyl]furan-2-yl]-N-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)phenyl]quinazolin-4-amine
• PubChem CID: 137398412
• Molecular Formula: C30H29N9O2S
• Molecular Weight: 579.69 g/mol
• Exact Mass: 579.22
• IUPAC Name: 6-[5-[(4-methylsulfanylpiperazin-1-yl)methyl]furan-2-yl]-N-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)phenyl]quinazolin-4-amine
• SMILES: CSN1CCN(Cc2ccc(-c3ccc4ncnc(Nc5ccc(Oc6cc7nncn7cn6)c(C)c5)c4c3)o2)CC1
• InChI: InChI=1S/C30H29N9O2S/c1-20-13-22(4-7-26(20)41-29-15-28-36-34-19-38(28)18-33-29)35-30-24-14-21(3-6-25(24)31-17-32-30)27-8-5-23(40-27)16-37-9-11-39(42-2)12-10-37/h3-8,13-15,17-19H,9-12,16H2,1-2H3,(H,31,32,35)
• InChIKey: IKPUKIGLQWJSJF-UHFFFAOYSA-N
• XLogP: 5.57
• TPSA: 109.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	579.69
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[5-[(4-methylsulfanylpiperazin-1-yl)methyl]furan-2-yl]-N-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)phenyl]quinazolin-4-amine?

The IUPAC name of 6-[5-[(4-methylsulfanylpiperazin-1-yl)methyl]furan-2-yl]-N-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)phenyl]quinazolin-4-amine (CID 137398412) is 6-[5-[(4-methylsulfanylpiperazin-1-yl)methyl]furan-2-yl]-N-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)phenyl]quinazolin-4-amine.

What is the SMILES notation for 6-[5-[(4-methylsulfanylpiperazin-1-yl)methyl]furan-2-yl]-N-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)phenyl]quinazolin-4-amine?

The canonical SMILES for 6-[5-[(4-methylsulfanylpiperazin-1-yl)methyl]furan-2-yl]-N-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)phenyl]quinazolin-4-amine is CSN1CCN(Cc2ccc(-c3ccc4ncnc(Nc5ccc(Oc6cc7nncn7cn6)c(C)c5)c4c3)o2)CC1.

What is the InChIKey of 6-[5-[(4-methylsulfanylpiperazin-1-yl)methyl]furan-2-yl]-N-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)phenyl]quinazolin-4-amine?

The InChIKey is IKPUKIGLQWJSJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N9O2S/c1-20-13-22(4-7-26(20)41-29-15-28-36-34-19-38(28)18-33-29)35-30-24-14-21(3-6-25(24)31-17-32-30)27-8-5-23(40-27)16-37-9-11-39(42-2)12-10-37/h3-8,13-15,17-19H,9-12,16H2,1-2H3,(H,31,32,35).

What are the key properties of 6-[5-[(4-methylsulfanylpiperazin-1-yl)methyl]furan-2-yl]-N-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)phenyl]quinazolin-4-amine?

6-[5-[(4-methylsulfanylpiperazin-1-yl)methyl]furan-2-yl]-N-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)phenyl]quinazolin-4-amine has a molecular weight of 579.69 g/mol, XLogP of 5.57, 8 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[5-[(4-methylsulfanylpiperazin-1-yl)methyl]furan-2-yl]-N-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)phenyl]quinazolin-4-amine is sourced from PubChem (CID 137398412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).