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

C23H25N7OS — CID 10297479

IUPACN-[2-(dimethylamino)ethyl]-4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]sulfanylbenzamide
SMILESCc1cc(Nc2nc(Sc3ccc(C(=O)NCCN(C)C)cc3)nc3ccccc23)n[nH]1
InChIInChI=1S/C23H25N7OS/c1-15-14-20(29-28-15)26-21-18-6-4-5-7-19(18)25-23(27-21)32-17-10-8-16(9-11-17)22(31)24-12-13-30(2)3/h4-11,14H,12-13H2,1-3H3,(H,24,31)(H2,25,26,27,28,29)
InChIKeyBFMDOWSQZIHONR-UHFFFAOYSA-N
MW447.57 g/mol
LogP3.85
Rot. Bonds8

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

N-[2-(dimethylamino)ethyl]-4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]sulfanylbenzamide (PubChem CID 10297479) has the molecular formula C23H25N7OS and a molecular weight of 447.57 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]sulfanylbenzamide.

Molecular Properties

Compound NameN-[2-(dimethylamino)ethyl]-4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]sulfanylbenzamide
PubChem CID10297479
Molecular FormulaC23H25N7OS
Molecular Weight447.57 g/mol
Exact Mass447.18
IUPAC NameN-[2-(dimethylamino)ethyl]-4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]sulfanylbenzamide
SMILESCc1cc(Nc2nc(Sc3ccc(C(=O)NCCN(C)C)cc3)nc3ccccc23)n[nH]1
InChIInChI=1S/C23H25N7OS/c1-15-14-20(29-28-15)26-21-18-6-4-5-7-19(18)25-23(27-21)32-17-10-8-16(9-11-17)22(31)24-12-13-30(2)3/h4-11,14H,12-13H2,1-3H3,(H,24,31)(H2,25,26,27,28,29)
InChIKeyBFMDOWSQZIHONR-UHFFFAOYSA-N
XLogP3.85
TPSA98.83 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.57
LogP ≤ 53.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]sulfanylbenzamide?
The IUPAC name of N-[2-(dimethylamino)ethyl]-4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]sulfanylbenzamide (CID 10297479) is N-[2-(dimethylamino)ethyl]-4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]sulfanylbenzamide.
What is the SMILES notation for N-[2-(dimethylamino)ethyl]-4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]sulfanylbenzamide?
The canonical SMILES for N-[2-(dimethylamino)ethyl]-4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]sulfanylbenzamide is Cc1cc(Nc2nc(Sc3ccc(C(=O)NCCN(C)C)cc3)nc3ccccc23)n[nH]1.
What is the InChIKey of N-[2-(dimethylamino)ethyl]-4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]sulfanylbenzamide?
The InChIKey is BFMDOWSQZIHONR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N7OS/c1-15-14-20(29-28-15)26-21-18-6-4-5-7-19(18)25-23(27-21)32-17-10-8-16(9-11-17)22(31)24-12-13-30(2)3/h4-11,14H,12-13H2,1-3H3,(H,24,31)(H2,25,26,27,28,29).
What are the key properties of N-[2-(dimethylamino)ethyl]-4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]sulfanylbenzamide?
N-[2-(dimethylamino)ethyl]-4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]sulfanylbenzamide has a molecular weight of 447.57 g/mol, XLogP of 3.85, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)ethyl]-4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]sulfanylbenzamide is sourced from PubChem (CID 10297479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).