N-[3-(dimethylamino)propyl]-4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]sulfanylbenzamide

C24H27N7OS — CID 10276426

IUPACN-[3-(dimethylamino)propyl]-4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]sulfanylbenzamide
SMILESCc1cc(Nc2nc(Sc3ccc(C(=O)NCCCN(C)C)cc3)nc3ccccc23)n[nH]1
InChIInChI=1S/C24H27N7OS/c1-16-15-21(30-29-16)27-22-19-7-4-5-8-20(19)26-24(28-22)33-18-11-9-17(10-12-18)23(32)25-13-6-14-31(2)3/h4-5,7-12,15H,6,13-14H2,1-3H3,(H,25,32)(H2,26,27,28,29,30)
InChIKeyLUSAKIXANFZEAH-UHFFFAOYSA-N
MW461.60 g/mol
LogP4.24
Rot. Bonds9

About N-[3-(dimethylamino)propyl]-4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]sulfanylbenzamide

N-[3-(dimethylamino)propyl]-4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]sulfanylbenzamide (PubChem CID 10276426) has the molecular formula C24H27N7OS and a molecular weight of 461.60 g/mol. Its IUPAC name is N-[3-(dimethylamino)propyl]-4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]sulfanylbenzamide.

Molecular Properties

Compound NameN-[3-(dimethylamino)propyl]-4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]sulfanylbenzamide
PubChem CID10276426
Molecular FormulaC24H27N7OS
Molecular Weight461.60 g/mol
Exact Mass461.20
IUPAC NameN-[3-(dimethylamino)propyl]-4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]sulfanylbenzamide
SMILESCc1cc(Nc2nc(Sc3ccc(C(=O)NCCCN(C)C)cc3)nc3ccccc23)n[nH]1
InChIInChI=1S/C24H27N7OS/c1-16-15-21(30-29-16)27-22-19-7-4-5-8-20(19)26-24(28-22)33-18-11-9-17(10-12-18)23(32)25-13-6-14-31(2)3/h4-5,7-12,15H,6,13-14H2,1-3H3,(H,25,32)(H2,26,27,28,29,30)
InChIKeyLUSAKIXANFZEAH-UHFFFAOYSA-N
XLogP4.24
TPSA98.83 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.60
LogP ≤ 54.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-(dimethylamino)propyl]-4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]sulfanylbenzamide?
The IUPAC name of N-[3-(dimethylamino)propyl]-4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]sulfanylbenzamide (CID 10276426) is N-[3-(dimethylamino)propyl]-4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]sulfanylbenzamide.
What is the SMILES notation for N-[3-(dimethylamino)propyl]-4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]sulfanylbenzamide?
The canonical SMILES for N-[3-(dimethylamino)propyl]-4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]sulfanylbenzamide is Cc1cc(Nc2nc(Sc3ccc(C(=O)NCCCN(C)C)cc3)nc3ccccc23)n[nH]1.
What is the InChIKey of N-[3-(dimethylamino)propyl]-4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]sulfanylbenzamide?
The InChIKey is LUSAKIXANFZEAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N7OS/c1-16-15-21(30-29-16)27-22-19-7-4-5-8-20(19)26-24(28-22)33-18-11-9-17(10-12-18)23(32)25-13-6-14-31(2)3/h4-5,7-12,15H,6,13-14H2,1-3H3,(H,25,32)(H2,26,27,28,29,30).
What are the key properties of N-[3-(dimethylamino)propyl]-4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]sulfanylbenzamide?
N-[3-(dimethylamino)propyl]-4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]sulfanylbenzamide has a molecular weight of 461.60 g/mol, XLogP of 4.24, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(dimethylamino)propyl]-4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]sulfanylbenzamide is sourced from PubChem (CID 10276426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).