2-[5-(aminomethyl)-3-pyridinyl]-5-phenyl-N-(pyridin-2-ylmethyl)quinazolin-4-amine;N-[[5-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]-3-pyridinyl]methyl]methanesulfonamide

C53H46N12O2S — CID 159681048

About 2-[5-(aminomethyl)-3-pyridinyl]-5-phenyl-N-(pyridin-2-ylmethyl)quinazolin-4-amine;N-[[5-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]-3-pyridinyl]methyl]methanesulfonamide

2-[5-(aminomethyl)-3-pyridinyl]-5-phenyl-N-(pyridin-2-ylmethyl)quinazolin-4-amine;N-[[5-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]-3-pyridinyl]methyl]methanesulfonamide (PubChem CID 159681048) has the molecular formula C53H46N12O2S and a molecular weight of 915.10 g/mol. Its IUPAC name is 2-[5-(aminomethyl)-3-pyridinyl]-5-phenyl-N-(pyridin-2-ylmethyl)quinazolin-4-amine;N-[[5-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]-3-pyridinyl]methyl]methanesulfonamide.

Molecular Properties

• Compound Name: 2-[5-(aminomethyl)-3-pyridinyl]-5-phenyl-N-(pyridin-2-ylmethyl)quinazolin-4-amine;N-[[5-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]-3-pyridinyl]methyl]methanesulfonamide
• PubChem CID: 159681048
• Molecular Formula: C53H46N12O2S
• Molecular Weight: 915.10 g/mol
• Exact Mass: 914.36
• IUPAC Name: 2-[5-(aminomethyl)-3-pyridinyl]-5-phenyl-N-(pyridin-2-ylmethyl)quinazolin-4-amine;N-[[5-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]-3-pyridinyl]methyl]methanesulfonamide
• SMILES: CS(=O)(=O)NCc1cncc(-c2nc(NCc3ccccn3)c3c(-c4ccccc4)cccc3n2)c1.NCc1cncc(-c2nc(NCc3ccccn3)c3c(-c4ccccc4)cccc3n2)c1
• InChI: InChI=1S/C27H24N6O2S.C26H22N6/c1-36(34,35)31-16-19-14-21(17-28-15-19)26-32-24-12-7-11-23(20-8-3-2-4-9-20)25(24)27(33-26)30-18-22-10-5-6-13-29-22;27-14-18-13-20(16-28-15-18)25-31-23-11-6-10-22(19-7-2-1-3-8-19)24(23)26(32-25)30-17-21-9-4-5-12-29-21/h2-15,17,31H,16,18H2,1H3,(H,30,32,33);1-13,15-16H,14,17,27H2,(H,30,31,32)
• InChIKey: MVFCAQXPPFKNBQ-UHFFFAOYSA-N
• XLogP: 9.24
• TPSA: 199.37 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	915.10
LogP ≤ 5	9.24
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 2-[5-(aminomethyl)-3-pyridinyl]-5-phenyl-N-(pyridin-2-ylmethyl)quinazolin-4-amine;N-[[5-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]-3-pyridinyl]methyl]methanesulfonamide?

The IUPAC name of 2-[5-(aminomethyl)-3-pyridinyl]-5-phenyl-N-(pyridin-2-ylmethyl)quinazolin-4-amine;N-[[5-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]-3-pyridinyl]methyl]methanesulfonamide (CID 159681048) is 2-[5-(aminomethyl)-3-pyridinyl]-5-phenyl-N-(pyridin-2-ylmethyl)quinazolin-4-amine;N-[[5-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]-3-pyridinyl]methyl]methanesulfonamide.

What is the SMILES notation for 2-[5-(aminomethyl)-3-pyridinyl]-5-phenyl-N-(pyridin-2-ylmethyl)quinazolin-4-amine;N-[[5-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]-3-pyridinyl]methyl]methanesulfonamide?

The canonical SMILES for 2-[5-(aminomethyl)-3-pyridinyl]-5-phenyl-N-(pyridin-2-ylmethyl)quinazolin-4-amine;N-[[5-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]-3-pyridinyl]methyl]methanesulfonamide is CS(=O)(=O)NCc1cncc(-c2nc(NCc3ccccn3)c3c(-c4ccccc4)cccc3n2)c1.NCc1cncc(-c2nc(NCc3ccccn3)c3c(-c4ccccc4)cccc3n2)c1.

What is the InChIKey of 2-[5-(aminomethyl)-3-pyridinyl]-5-phenyl-N-(pyridin-2-ylmethyl)quinazolin-4-amine;N-[[5-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]-3-pyridinyl]methyl]methanesulfonamide?

The InChIKey is MVFCAQXPPFKNBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N6O2S.C26H22N6/c1-36(34,35)31-16-19-14-21(17-28-15-19)26-32-24-12-7-11-23(20-8-3-2-4-9-20)25(24)27(33-26)30-18-22-10-5-6-13-29-22;27-14-18-13-20(16-28-15-18)25-31-23-11-6-10-22(19-7-2-1-3-8-19)24(23)26(32-25)30-17-21-9-4-5-12-29-21/h2-15,17,31H,16,18H2,1H3,(H,30,32,33);1-13,15-16H,14,17,27H2,(H,30,31,32).

What are the key properties of 2-[5-(aminomethyl)-3-pyridinyl]-5-phenyl-N-(pyridin-2-ylmethyl)quinazolin-4-amine;N-[[5-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]-3-pyridinyl]methyl]methanesulfonamide?

2-[5-(aminomethyl)-3-pyridinyl]-5-phenyl-N-(pyridin-2-ylmethyl)quinazolin-4-amine;N-[[5-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]-3-pyridinyl]methyl]methanesulfonamide has a molecular weight of 915.10 g/mol, XLogP of 9.24, 14 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-(aminomethyl)-3-pyridinyl]-5-phenyl-N-(pyridin-2-ylmethyl)quinazolin-4-amine;N-[[5-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]-3-pyridinyl]methyl]methanesulfonamide is sourced from PubChem (CID 159681048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).