(6S)-6-[[(1-amino-2-methylpropan-2-yl)-methylamino]methyl]-1-[(4-aminoquinazolin-7-yl)methyl]-4-[1-(6-chloro-1-benzothiophen-2-yl)prop-2-enylsulfonyl]piperazine-2-carbaldehyde

C31H38ClN7O3S2 — CID 174460581

About (6S)-6-[[(1-amino-2-methylpropan-2-yl)-methylamino]methyl]-1-[(4-aminoquinazolin-7-yl)methyl]-4-[1-(6-chloro-1-benzothiophen-2-yl)prop-2-enylsulfonyl]piperazine-2-carbaldehyde

(6S)-6-[[(1-amino-2-methylpropan-2-yl)-methylamino]methyl]-1-[(4-aminoquinazolin-7-yl)methyl]-4-[1-(6-chloro-1-benzothiophen-2-yl)prop-2-enylsulfonyl]piperazine-2-carbaldehyde (PubChem CID 174460581) has the molecular formula C31H38ClN7O3S2 and a molecular weight of 656.28 g/mol. Its IUPAC name is (6S)-6-[[(1-amino-2-methylpropan-2-yl)-methylamino]methyl]-1-[(4-aminoquinazolin-7-yl)methyl]-4-[1-(6-chloro-1-benzothiophen-2-yl)prop-2-enylsulfonyl]piperazine-2-carbaldehyde.

Molecular Properties

• Compound Name: (6S)-6-[[(1-amino-2-methylpropan-2-yl)-methylamino]methyl]-1-[(4-aminoquinazolin-7-yl)methyl]-4-[1-(6-chloro-1-benzothiophen-2-yl)prop-2-enylsulfonyl]piperazine-2-carbaldehyde
• PubChem CID: 174460581
• Molecular Formula: C31H38ClN7O3S2
• Molecular Weight: 656.28 g/mol
• Exact Mass: 655.22
• IUPAC Name: (6S)-6-[[(1-amino-2-methylpropan-2-yl)-methylamino]methyl]-1-[(4-aminoquinazolin-7-yl)methyl]-4-[1-(6-chloro-1-benzothiophen-2-yl)prop-2-enylsulfonyl]piperazine-2-carbaldehyde
• SMILES: C=CC(c1cc2ccc(Cl)cc2s1)S(=O)(=O)N1CC(C=O)N(Cc2ccc3c(N)ncnc3c2)[C@@H](CN(C)C(C)(C)CN)C1
• InChI: InChI=1S/C31H38ClN7O3S2/c1-5-29(28-11-21-7-8-22(32)12-27(21)43-28)44(41,42)38-15-23(14-37(4)31(2,3)18-33)39(24(16-38)17-40)13-20-6-9-25-26(10-20)35-19-36-30(25)34/h5-12,17,19,23-24,29H,1,13-16,18,33H2,2-4H3,(H2,34,35,36)/t23-,24?,29?/m0/s1
• InChIKey: CZAGTYLNESAPGX-ROQQUUPQSA-N
• XLogP: 4.06
• TPSA: 138.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	656.28
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6S)-6-[[(1-amino-2-methylpropan-2-yl)-methylamino]methyl]-1-[(4-aminoquinazolin-7-yl)methyl]-4-[1-(6-chloro-1-benzothiophen-2-yl)prop-2-enylsulfonyl]piperazine-2-carbaldehyde?

The IUPAC name of (6S)-6-[[(1-amino-2-methylpropan-2-yl)-methylamino]methyl]-1-[(4-aminoquinazolin-7-yl)methyl]-4-[1-(6-chloro-1-benzothiophen-2-yl)prop-2-enylsulfonyl]piperazine-2-carbaldehyde (CID 174460581) is (6S)-6-[[(1-amino-2-methylpropan-2-yl)-methylamino]methyl]-1-[(4-aminoquinazolin-7-yl)methyl]-4-[1-(6-chloro-1-benzothiophen-2-yl)prop-2-enylsulfonyl]piperazine-2-carbaldehyde.

What is the SMILES notation for (6S)-6-[[(1-amino-2-methylpropan-2-yl)-methylamino]methyl]-1-[(4-aminoquinazolin-7-yl)methyl]-4-[1-(6-chloro-1-benzothiophen-2-yl)prop-2-enylsulfonyl]piperazine-2-carbaldehyde?

The canonical SMILES for (6S)-6-[[(1-amino-2-methylpropan-2-yl)-methylamino]methyl]-1-[(4-aminoquinazolin-7-yl)methyl]-4-[1-(6-chloro-1-benzothiophen-2-yl)prop-2-enylsulfonyl]piperazine-2-carbaldehyde is C=CC(c1cc2ccc(Cl)cc2s1)S(=O)(=O)N1CC(C=O)N(Cc2ccc3c(N)ncnc3c2)[C@@H](CN(C)C(C)(C)CN)C1.

What is the InChIKey of (6S)-6-[[(1-amino-2-methylpropan-2-yl)-methylamino]methyl]-1-[(4-aminoquinazolin-7-yl)methyl]-4-[1-(6-chloro-1-benzothiophen-2-yl)prop-2-enylsulfonyl]piperazine-2-carbaldehyde?

The InChIKey is CZAGTYLNESAPGX-ROQQUUPQSA-N. The full InChI is InChI=1S/C31H38ClN7O3S2/c1-5-29(28-11-21-7-8-22(32)12-27(21)43-28)44(41,42)38-15-23(14-37(4)31(2,3)18-33)39(24(16-38)17-40)13-20-6-9-25-26(10-20)35-19-36-30(25)34/h5-12,17,19,23-24,29H,1,13-16,18,33H2,2-4H3,(H2,34,35,36)/t23-,24?,29?/m0/s1.

What are the key properties of (6S)-6-[[(1-amino-2-methylpropan-2-yl)-methylamino]methyl]-1-[(4-aminoquinazolin-7-yl)methyl]-4-[1-(6-chloro-1-benzothiophen-2-yl)prop-2-enylsulfonyl]piperazine-2-carbaldehyde?

(6S)-6-[[(1-amino-2-methylpropan-2-yl)-methylamino]methyl]-1-[(4-aminoquinazolin-7-yl)methyl]-4-[1-(6-chloro-1-benzothiophen-2-yl)prop-2-enylsulfonyl]piperazine-2-carbaldehyde has a molecular weight of 656.28 g/mol, XLogP of 4.06, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-6-[[(1-amino-2-methylpropan-2-yl)-methylamino]methyl]-1-[(4-aminoquinazolin-7-yl)methyl]-4-[1-(6-chloro-1-benzothiophen-2-yl)prop-2-enylsulfonyl]piperazine-2-carbaldehyde is sourced from PubChem (CID 174460581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).