(3S)-3-(aminomethyl)-1-[(4-aminoquinazolin-7-yl)methyl]-4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-6-propan-2-ylpiperazin-2-one

C25H27ClN6O3S2 — CID 70125795

About (3S)-3-(aminomethyl)-1-[(4-aminoquinazolin-7-yl)methyl]-4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-6-propan-2-ylpiperazin-2-one

(3S)-3-(aminomethyl)-1-[(4-aminoquinazolin-7-yl)methyl]-4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-6-propan-2-ylpiperazin-2-one (PubChem CID 70125795) has the molecular formula C25H27ClN6O3S2 and a molecular weight of 559.12 g/mol. Its IUPAC name is (3S)-3-(aminomethyl)-1-[(4-aminoquinazolin-7-yl)methyl]-4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-6-propan-2-ylpiperazin-2-one.

Molecular Properties

• Compound Name: (3S)-3-(aminomethyl)-1-[(4-aminoquinazolin-7-yl)methyl]-4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-6-propan-2-ylpiperazin-2-one
• PubChem CID: 70125795
• Molecular Formula: C25H27ClN6O3S2
• Molecular Weight: 559.12 g/mol
• Exact Mass: 558.13
• IUPAC Name: (3S)-3-(aminomethyl)-1-[(4-aminoquinazolin-7-yl)methyl]-4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-6-propan-2-ylpiperazin-2-one
• SMILES: CC(C)C1CN(S(=O)(=O)c2cc3ccc(Cl)cc3s2)[C@@H](CN)C(=O)N1Cc1ccc2c(N)ncnc2c1
• InChI: InChI=1S/C25H27ClN6O3S2/c1-14(2)21-12-32(37(34,35)23-8-16-4-5-17(26)9-22(16)36-23)20(10-27)25(33)31(21)11-15-3-6-18-19(7-15)29-13-30-24(18)28/h3-9,13-14,20-21H,10-12,27H2,1-2H3,(H2,28,29,30)/t20-,21?/m0/s1
• InChIKey: XACDFDPZGRKMPB-BGERDNNASA-N
• XLogP: 3.47
• TPSA: 135.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.12
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(aminomethyl)-1-[(4-aminoquinazolin-7-yl)methyl]-4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-6-propan-2-ylpiperazin-2-one?

The IUPAC name of (3S)-3-(aminomethyl)-1-[(4-aminoquinazolin-7-yl)methyl]-4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-6-propan-2-ylpiperazin-2-one (CID 70125795) is (3S)-3-(aminomethyl)-1-[(4-aminoquinazolin-7-yl)methyl]-4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-6-propan-2-ylpiperazin-2-one.

What is the SMILES notation for (3S)-3-(aminomethyl)-1-[(4-aminoquinazolin-7-yl)methyl]-4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-6-propan-2-ylpiperazin-2-one?

The canonical SMILES for (3S)-3-(aminomethyl)-1-[(4-aminoquinazolin-7-yl)methyl]-4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-6-propan-2-ylpiperazin-2-one is CC(C)C1CN(S(=O)(=O)c2cc3ccc(Cl)cc3s2)[C@@H](CN)C(=O)N1Cc1ccc2c(N)ncnc2c1.

What is the InChIKey of (3S)-3-(aminomethyl)-1-[(4-aminoquinazolin-7-yl)methyl]-4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-6-propan-2-ylpiperazin-2-one?

The InChIKey is XACDFDPZGRKMPB-BGERDNNASA-N. The full InChI is InChI=1S/C25H27ClN6O3S2/c1-14(2)21-12-32(37(34,35)23-8-16-4-5-17(26)9-22(16)36-23)20(10-27)25(33)31(21)11-15-3-6-18-19(7-15)29-13-30-24(18)28/h3-9,13-14,20-21H,10-12,27H2,1-2H3,(H2,28,29,30)/t20-,21?/m0/s1.

What are the key properties of (3S)-3-(aminomethyl)-1-[(4-aminoquinazolin-7-yl)methyl]-4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-6-propan-2-ylpiperazin-2-one?

(3S)-3-(aminomethyl)-1-[(4-aminoquinazolin-7-yl)methyl]-4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-6-propan-2-ylpiperazin-2-one has a molecular weight of 559.12 g/mol, XLogP of 3.47, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-(aminomethyl)-1-[(4-aminoquinazolin-7-yl)methyl]-4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-6-propan-2-ylpiperazin-2-one is sourced from PubChem (CID 70125795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).