N-[2-chloro-4-[(E)-[[4-[[[4-(dimethylamino)quinazolin-2-yl]amino]methyl]cyclohexyl]methylamino]-ethylidene-λ4-sulfanyl]phenyl]acetamide

C28H37ClN6OS — CID 142229357

About N-[2-chloro-4-[(E)-[[4-[[[4-(dimethylamino)quinazolin-2-yl]amino]methyl]cyclohexyl]methylamino]-ethylidene-λ4-sulfanyl]phenyl]acetamide

N-[2-chloro-4-[(E)-[[4-[[[4-(dimethylamino)quinazolin-2-yl]amino]methyl]cyclohexyl]methylamino]-ethylidene-λ4-sulfanyl]phenyl]acetamide (PubChem CID 142229357) has the molecular formula C28H37ClN6OS and a molecular weight of 541.17 g/mol. Its IUPAC name is N-[2-chloro-4-[(E)-[[4-[[[4-(dimethylamino)quinazolin-2-yl]amino]methyl]cyclohexyl]methylamino]-ethylidene-λ4-sulfanyl]phenyl]acetamide.

Molecular Properties

• Compound Name: N-[2-chloro-4-[(E)-[[4-[[[4-(dimethylamino)quinazolin-2-yl]amino]methyl]cyclohexyl]methylamino]-ethylidene-λ4-sulfanyl]phenyl]acetamide
• PubChem CID: 142229357
• Molecular Formula: C28H37ClN6OS
• Molecular Weight: 541.17 g/mol
• Exact Mass: 540.24
• IUPAC Name: N-[2-chloro-4-[(E)-[[4-[[[4-(dimethylamino)quinazolin-2-yl]amino]methyl]cyclohexyl]methylamino]-ethylidene-λ4-sulfanyl]phenyl]acetamide
• SMILES: C/C=S(/NCC1CCC(CNc2nc(N(C)C)c3ccccc3n2)CC1)c1ccc(NC(C)=O)c(Cl)c1
• InChI: InChI=1S/C28H37ClN6OS/c1-5-37(22-14-15-26(24(29)16-22)32-19(2)36)31-18-21-12-10-20(11-13-21)17-30-28-33-25-9-7-6-8-23(25)27(34-28)35(3)4/h5-9,14-16,20-21,31H,10-13,17-18H2,1-4H3,(H,32,36)(H,30,33,34)
• InChIKey: JTVPMXXEFWOHAM-UHFFFAOYSA-N
• XLogP: 6.18
• TPSA: 82.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.17
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-4-[(E)-[[4-[[[4-(dimethylamino)quinazolin-2-yl]amino]methyl]cyclohexyl]methylamino]-ethylidene-λ4-sulfanyl]phenyl]acetamide?

The IUPAC name of N-[2-chloro-4-[(E)-[[4-[[[4-(dimethylamino)quinazolin-2-yl]amino]methyl]cyclohexyl]methylamino]-ethylidene-λ4-sulfanyl]phenyl]acetamide (CID 142229357) is N-[2-chloro-4-[(E)-[[4-[[[4-(dimethylamino)quinazolin-2-yl]amino]methyl]cyclohexyl]methylamino]-ethylidene-λ4-sulfanyl]phenyl]acetamide.

What is the SMILES notation for N-[2-chloro-4-[(E)-[[4-[[[4-(dimethylamino)quinazolin-2-yl]amino]methyl]cyclohexyl]methylamino]-ethylidene-λ4-sulfanyl]phenyl]acetamide?

The canonical SMILES for N-[2-chloro-4-[(E)-[[4-[[[4-(dimethylamino)quinazolin-2-yl]amino]methyl]cyclohexyl]methylamino]-ethylidene-λ4-sulfanyl]phenyl]acetamide is C/C=S(/NCC1CCC(CNc2nc(N(C)C)c3ccccc3n2)CC1)c1ccc(NC(C)=O)c(Cl)c1.

What is the InChIKey of N-[2-chloro-4-[(E)-[[4-[[[4-(dimethylamino)quinazolin-2-yl]amino]methyl]cyclohexyl]methylamino]-ethylidene-λ4-sulfanyl]phenyl]acetamide?

The InChIKey is JTVPMXXEFWOHAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37ClN6OS/c1-5-37(22-14-15-26(24(29)16-22)32-19(2)36)31-18-21-12-10-20(11-13-21)17-30-28-33-25-9-7-6-8-23(25)27(34-28)35(3)4/h5-9,14-16,20-21,31H,10-13,17-18H2,1-4H3,(H,32,36)(H,30,33,34).

What are the key properties of N-[2-chloro-4-[(E)-[[4-[[[4-(dimethylamino)quinazolin-2-yl]amino]methyl]cyclohexyl]methylamino]-ethylidene-λ4-sulfanyl]phenyl]acetamide?

N-[2-chloro-4-[(E)-[[4-[[[4-(dimethylamino)quinazolin-2-yl]amino]methyl]cyclohexyl]methylamino]-ethylidene-λ4-sulfanyl]phenyl]acetamide has a molecular weight of 541.17 g/mol, XLogP of 6.18, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-chloro-4-[(E)-[[4-[[[4-(dimethylamino)quinazolin-2-yl]amino]methyl]cyclohexyl]methylamino]-ethylidene-λ4-sulfanyl]phenyl]acetamide is sourced from PubChem (CID 142229357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).