N-[(5S)-2-[benzyl(methyl)amino]-7,7-dimethyl-6,8-dihydro-5H-quinazolin-5-yl]-5-methyl-1H-pyrazole-3-carboxamide

C23H28N6O — CID 97123124

IUPACN-[(5S)-2-[benzyl(methyl)amino]-7,7-dimethyl-6,8-dihydro-5H-quinazolin-5-yl]-5-methyl-1H-pyrazole-3-carboxamide
SMILESCc1cc(C(=O)N[C@H]2CC(C)(C)Cc3nc(N(C)Cc4ccccc4)ncc32)n[nH]1
InChIInChI=1S/C23H28N6O/c1-15-10-18(28-27-15)21(30)25-19-11-23(2,3)12-20-17(19)13-24-22(26-20)29(4)14-16-8-6-5-7-9-16/h5-10,13,19H,11-12,14H2,1-4H3,(H,25,30)(H,27,28)/t19-/m0/s1
InChIKeyWXGHIROGKMXDAX-IBGZPJMESA-N
MW404.52 g/mol
LogP3.59
Rot. Bonds5

About N-[(5S)-2-[benzyl(methyl)amino]-7,7-dimethyl-6,8-dihydro-5H-quinazolin-5-yl]-5-methyl-1H-pyrazole-3-carboxamide

N-[(5S)-2-[benzyl(methyl)amino]-7,7-dimethyl-6,8-dihydro-5H-quinazolin-5-yl]-5-methyl-1H-pyrazole-3-carboxamide (PubChem CID 97123124) has the molecular formula C23H28N6O and a molecular weight of 404.52 g/mol. Its IUPAC name is N-[(5S)-2-[benzyl(methyl)amino]-7,7-dimethyl-6,8-dihydro-5H-quinazolin-5-yl]-5-methyl-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(5S)-2-[benzyl(methyl)amino]-7,7-dimethyl-6,8-dihydro-5H-quinazolin-5-yl]-5-methyl-1H-pyrazole-3-carboxamide
PubChem CID97123124
Molecular FormulaC23H28N6O
Molecular Weight404.52 g/mol
Exact Mass404.23
IUPAC NameN-[(5S)-2-[benzyl(methyl)amino]-7,7-dimethyl-6,8-dihydro-5H-quinazolin-5-yl]-5-methyl-1H-pyrazole-3-carboxamide
SMILESCc1cc(C(=O)N[C@H]2CC(C)(C)Cc3nc(N(C)Cc4ccccc4)ncc32)n[nH]1
InChIInChI=1S/C23H28N6O/c1-15-10-18(28-27-15)21(30)25-19-11-23(2,3)12-20-17(19)13-24-22(26-20)29(4)14-16-8-6-5-7-9-16/h5-10,13,19H,11-12,14H2,1-4H3,(H,25,30)(H,27,28)/t19-/m0/s1
InChIKeyWXGHIROGKMXDAX-IBGZPJMESA-N
XLogP3.59
TPSA86.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.52
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(5S)-2-[benzyl(methyl)amino]-7,7-dimethyl-6,8-dihydro-5H-quinazolin-5-yl]-5-methyl-1H-pyrazole-3-carboxamide?
The IUPAC name of N-[(5S)-2-[benzyl(methyl)amino]-7,7-dimethyl-6,8-dihydro-5H-quinazolin-5-yl]-5-methyl-1H-pyrazole-3-carboxamide (CID 97123124) is N-[(5S)-2-[benzyl(methyl)amino]-7,7-dimethyl-6,8-dihydro-5H-quinazolin-5-yl]-5-methyl-1H-pyrazole-3-carboxamide.
What is the SMILES notation for N-[(5S)-2-[benzyl(methyl)amino]-7,7-dimethyl-6,8-dihydro-5H-quinazolin-5-yl]-5-methyl-1H-pyrazole-3-carboxamide?
The canonical SMILES for N-[(5S)-2-[benzyl(methyl)amino]-7,7-dimethyl-6,8-dihydro-5H-quinazolin-5-yl]-5-methyl-1H-pyrazole-3-carboxamide is Cc1cc(C(=O)N[C@H]2CC(C)(C)Cc3nc(N(C)Cc4ccccc4)ncc32)n[nH]1.
What is the InChIKey of N-[(5S)-2-[benzyl(methyl)amino]-7,7-dimethyl-6,8-dihydro-5H-quinazolin-5-yl]-5-methyl-1H-pyrazole-3-carboxamide?
The InChIKey is WXGHIROGKMXDAX-IBGZPJMESA-N. The full InChI is InChI=1S/C23H28N6O/c1-15-10-18(28-27-15)21(30)25-19-11-23(2,3)12-20-17(19)13-24-22(26-20)29(4)14-16-8-6-5-7-9-16/h5-10,13,19H,11-12,14H2,1-4H3,(H,25,30)(H,27,28)/t19-/m0/s1.
What are the key properties of N-[(5S)-2-[benzyl(methyl)amino]-7,7-dimethyl-6,8-dihydro-5H-quinazolin-5-yl]-5-methyl-1H-pyrazole-3-carboxamide?
N-[(5S)-2-[benzyl(methyl)amino]-7,7-dimethyl-6,8-dihydro-5H-quinazolin-5-yl]-5-methyl-1H-pyrazole-3-carboxamide has a molecular weight of 404.52 g/mol, XLogP of 3.59, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5S)-2-[benzyl(methyl)amino]-7,7-dimethyl-6,8-dihydro-5H-quinazolin-5-yl]-5-methyl-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 97123124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).