5-[(2,4-diamino-5-chloroquinazolin-6-yl)methylamino]-N-[4-[[4-formamido-2-(2H-tetrazol-5-yl)benzoyl]amino]butyl]thiophene-2-carboxamide

C27H27ClN12O3S — CID 168967358

About 5-[(2,4-diamino-5-chloroquinazolin-6-yl)methylamino]-N-[4-[[4-formamido-2-(2H-tetrazol-5-yl)benzoyl]amino]butyl]thiophene-2-carboxamide

5-[(2,4-diamino-5-chloroquinazolin-6-yl)methylamino]-N-[4-[[4-formamido-2-(2H-tetrazol-5-yl)benzoyl]amino]butyl]thiophene-2-carboxamide (PubChem CID 168967358) has the molecular formula C27H27ClN12O3S and a molecular weight of 635.11 g/mol. Its IUPAC name is 5-[(2,4-diamino-5-chloroquinazolin-6-yl)methylamino]-N-[4-[[4-formamido-2-(2H-tetrazol-5-yl)benzoyl]amino]butyl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: 5-[(2,4-diamino-5-chloroquinazolin-6-yl)methylamino]-N-[4-[[4-formamido-2-(2H-tetrazol-5-yl)benzoyl]amino]butyl]thiophene-2-carboxamide
• PubChem CID: 168967358
• Molecular Formula: C27H27ClN12O3S
• Molecular Weight: 635.11 g/mol
• Exact Mass: 634.17
• IUPAC Name: 5-[(2,4-diamino-5-chloroquinazolin-6-yl)methylamino]-N-[4-[[4-formamido-2-(2H-tetrazol-5-yl)benzoyl]amino]butyl]thiophene-2-carboxamide
• SMILES: Nc1nc(N)c2c(Cl)c(CNc3ccc(C(=O)NCCCCNC(=O)c4ccc(NC=O)cc4-c4nn[nH]n4)s3)ccc2n1
• InChI: InChI=1S/C27H27ClN12O3S/c28-22-14(3-6-18-21(22)23(29)36-27(30)35-18)12-33-20-8-7-19(44-20)26(43)32-10-2-1-9-31-25(42)16-5-4-15(34-13-41)11-17(16)24-37-39-40-38-24/h3-8,11,13,33H,1-2,9-10,12H2,(H,31,42)(H,32,43)(H,34,41)(H4,29,30,35,36)(H,37,38,39,40)
• InChIKey: XAUDZQLBSYFKMG-UHFFFAOYSA-N
• XLogP: 2.81
• TPSA: 231.61 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	635.11
LogP ≤ 5	2.81
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[(2,4-diamino-5-chloroquinazolin-6-yl)methylamino]-N-[4-[[4-formamido-2-(2H-tetrazol-5-yl)benzoyl]amino]butyl]thiophene-2-carboxamide?

The IUPAC name of 5-[(2,4-diamino-5-chloroquinazolin-6-yl)methylamino]-N-[4-[[4-formamido-2-(2H-tetrazol-5-yl)benzoyl]amino]butyl]thiophene-2-carboxamide (CID 168967358) is 5-[(2,4-diamino-5-chloroquinazolin-6-yl)methylamino]-N-[4-[[4-formamido-2-(2H-tetrazol-5-yl)benzoyl]amino]butyl]thiophene-2-carboxamide.

What is the SMILES notation for 5-[(2,4-diamino-5-chloroquinazolin-6-yl)methylamino]-N-[4-[[4-formamido-2-(2H-tetrazol-5-yl)benzoyl]amino]butyl]thiophene-2-carboxamide?

The canonical SMILES for 5-[(2,4-diamino-5-chloroquinazolin-6-yl)methylamino]-N-[4-[[4-formamido-2-(2H-tetrazol-5-yl)benzoyl]amino]butyl]thiophene-2-carboxamide is Nc1nc(N)c2c(Cl)c(CNc3ccc(C(=O)NCCCCNC(=O)c4ccc(NC=O)cc4-c4nn[nH]n4)s3)ccc2n1.

What is the InChIKey of 5-[(2,4-diamino-5-chloroquinazolin-6-yl)methylamino]-N-[4-[[4-formamido-2-(2H-tetrazol-5-yl)benzoyl]amino]butyl]thiophene-2-carboxamide?

The InChIKey is XAUDZQLBSYFKMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClN12O3S/c28-22-14(3-6-18-21(22)23(29)36-27(30)35-18)12-33-20-8-7-19(44-20)26(43)32-10-2-1-9-31-25(42)16-5-4-15(34-13-41)11-17(16)24-37-39-40-38-24/h3-8,11,13,33H,1-2,9-10,12H2,(H,31,42)(H,32,43)(H,34,41)(H4,29,30,35,36)(H,37,38,39,40).

What are the key properties of 5-[(2,4-diamino-5-chloroquinazolin-6-yl)methylamino]-N-[4-[[4-formamido-2-(2H-tetrazol-5-yl)benzoyl]amino]butyl]thiophene-2-carboxamide?

5-[(2,4-diamino-5-chloroquinazolin-6-yl)methylamino]-N-[4-[[4-formamido-2-(2H-tetrazol-5-yl)benzoyl]amino]butyl]thiophene-2-carboxamide has a molecular weight of 635.11 g/mol, XLogP of 2.81, 13 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(2,4-diamino-5-chloroquinazolin-6-yl)methylamino]-N-[4-[[4-formamido-2-(2H-tetrazol-5-yl)benzoyl]amino]butyl]thiophene-2-carboxamide is sourced from PubChem (CID 168967358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).