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

C30H29N9O4S — CID 137376496

About 6-[5-[(4-methylsulfonylpiperazin-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-methylsulfonylpiperazin-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 137376496) has the molecular formula C30H29N9O4S and a molecular weight of 611.69 g/mol. Its IUPAC name is 6-[5-[(4-methylsulfonylpiperazin-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-methylsulfonylpiperazin-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: 137376496
• Molecular Formula: C30H29N9O4S
• Molecular Weight: 611.69 g/mol
• Exact Mass: 611.21
• IUPAC Name: 6-[5-[(4-methylsulfonylpiperazin-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: Cc1cc(Nc2ncnc3ccc(-c4ccc(CN5CCN(S(C)(=O)=O)CC5)o4)cc23)ccc1Oc1cc2nncn2cn1
• InChI: InChI=1S/C30H29N9O4S/c1-20-13-22(4-7-26(20)43-29-15-28-36-34-19-38(28)18-33-29)35-30-24-14-21(3-6-25(24)31-17-32-30)27-8-5-23(42-27)16-37-9-11-39(12-10-37)44(2,40)41/h3-8,13-15,17-19H,9-12,16H2,1-2H3,(H,31,32,35)
• InChIKey: OIQQERSTTFDFBP-UHFFFAOYSA-N
• XLogP: 4.25
• TPSA: 143.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.69
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 6-[5-[(4-methylsulfonylpiperazin-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-methylsulfonylpiperazin-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 137376496) is 6-[5-[(4-methylsulfonylpiperazin-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-methylsulfonylpiperazin-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-methylsulfonylpiperazin-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 Cc1cc(Nc2ncnc3ccc(-c4ccc(CN5CCN(S(C)(=O)=O)CC5)o4)cc23)ccc1Oc1cc2nncn2cn1.

What is the InChIKey of 6-[5-[(4-methylsulfonylpiperazin-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 OIQQERSTTFDFBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N9O4S/c1-20-13-22(4-7-26(20)43-29-15-28-36-34-19-38(28)18-33-29)35-30-24-14-21(3-6-25(24)31-17-32-30)27-8-5-23(42-27)16-37-9-11-39(12-10-37)44(2,40)41/h3-8,13-15,17-19H,9-12,16H2,1-2H3,(H,31,32,35).

What are the key properties of 6-[5-[(4-methylsulfonylpiperazin-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-methylsulfonylpiperazin-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 611.69 g/mol, XLogP of 4.25, 8 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[5-[(4-methylsulfonylpiperazin-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 137376496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).