1-(1-methylcyclopropyl)-8-[(2R)-2-methylpiperidin-4-yl]-3-[(1-methylpyrazol-4-yl)methyl]-4-oxo-2H-quinazoline-6-sulfonamide

C23H32N6O3S — CID 175991209

IUPAC1-(1-methylcyclopropyl)-8-[(2R)-2-methylpiperidin-4-yl]-3-[(1-methylpyrazol-4-yl)methyl]-4-oxo-2H-quinazoline-6-sulfonamide
SMILESC[C@@H]1CC(c2cc(S(N)(=O)=O)cc3c2N(C2(C)CC2)CN(Cc2cnn(C)c2)C3=O)CCN1
InChIInChI=1S/C23H32N6O3S/c1-15-8-17(4-7-25-15)19-9-18(33(24,31)32)10-20-21(19)29(23(2)5-6-23)14-28(22(20)30)13-16-11-26-27(3)12-16/h9-12,15,17,25H,4-8,13-14H2,1-3H3,(H2,24,31,32)/t15-,17?/m1/s1
InChIKeySVSHRLVKQSKJHW-LDCVWXEPSA-N
MW472.62 g/mol
LogP1.90
Rot. Bonds5

About 1-(1-methylcyclopropyl)-8-[(2R)-2-methylpiperidin-4-yl]-3-[(1-methylpyrazol-4-yl)methyl]-4-oxo-2H-quinazoline-6-sulfonamide

1-(1-methylcyclopropyl)-8-[(2R)-2-methylpiperidin-4-yl]-3-[(1-methylpyrazol-4-yl)methyl]-4-oxo-2H-quinazoline-6-sulfonamide (PubChem CID 175991209) has the molecular formula C23H32N6O3S and a molecular weight of 472.62 g/mol. Its IUPAC name is 1-(1-methylcyclopropyl)-8-[(2R)-2-methylpiperidin-4-yl]-3-[(1-methylpyrazol-4-yl)methyl]-4-oxo-2H-quinazoline-6-sulfonamide.

Molecular Properties

Compound Name1-(1-methylcyclopropyl)-8-[(2R)-2-methylpiperidin-4-yl]-3-[(1-methylpyrazol-4-yl)methyl]-4-oxo-2H-quinazoline-6-sulfonamide
PubChem CID175991209
Molecular FormulaC23H32N6O3S
Molecular Weight472.62 g/mol
Exact Mass472.23
IUPAC Name1-(1-methylcyclopropyl)-8-[(2R)-2-methylpiperidin-4-yl]-3-[(1-methylpyrazol-4-yl)methyl]-4-oxo-2H-quinazoline-6-sulfonamide
SMILESC[C@@H]1CC(c2cc(S(N)(=O)=O)cc3c2N(C2(C)CC2)CN(Cc2cnn(C)c2)C3=O)CCN1
InChIInChI=1S/C23H32N6O3S/c1-15-8-17(4-7-25-15)19-9-18(33(24,31)32)10-20-21(19)29(23(2)5-6-23)14-28(22(20)30)13-16-11-26-27(3)12-16/h9-12,15,17,25H,4-8,13-14H2,1-3H3,(H2,24,31,32)/t15-,17?/m1/s1
InChIKeySVSHRLVKQSKJHW-LDCVWXEPSA-N
XLogP1.90
TPSA113.56 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.62
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(1-methylcyclopropyl)-8-[(2R)-2-methylpiperidin-4-yl]-3-[(1-methylpyrazol-4-yl)methyl]-4-oxo-2H-quinazoline-6-sulfonamide?
The IUPAC name of 1-(1-methylcyclopropyl)-8-[(2R)-2-methylpiperidin-4-yl]-3-[(1-methylpyrazol-4-yl)methyl]-4-oxo-2H-quinazoline-6-sulfonamide (CID 175991209) is 1-(1-methylcyclopropyl)-8-[(2R)-2-methylpiperidin-4-yl]-3-[(1-methylpyrazol-4-yl)methyl]-4-oxo-2H-quinazoline-6-sulfonamide.
What is the SMILES notation for 1-(1-methylcyclopropyl)-8-[(2R)-2-methylpiperidin-4-yl]-3-[(1-methylpyrazol-4-yl)methyl]-4-oxo-2H-quinazoline-6-sulfonamide?
The canonical SMILES for 1-(1-methylcyclopropyl)-8-[(2R)-2-methylpiperidin-4-yl]-3-[(1-methylpyrazol-4-yl)methyl]-4-oxo-2H-quinazoline-6-sulfonamide is C[C@@H]1CC(c2cc(S(N)(=O)=O)cc3c2N(C2(C)CC2)CN(Cc2cnn(C)c2)C3=O)CCN1.
What is the InChIKey of 1-(1-methylcyclopropyl)-8-[(2R)-2-methylpiperidin-4-yl]-3-[(1-methylpyrazol-4-yl)methyl]-4-oxo-2H-quinazoline-6-sulfonamide?
The InChIKey is SVSHRLVKQSKJHW-LDCVWXEPSA-N. The full InChI is InChI=1S/C23H32N6O3S/c1-15-8-17(4-7-25-15)19-9-18(33(24,31)32)10-20-21(19)29(23(2)5-6-23)14-28(22(20)30)13-16-11-26-27(3)12-16/h9-12,15,17,25H,4-8,13-14H2,1-3H3,(H2,24,31,32)/t15-,17?/m1/s1.
What are the key properties of 1-(1-methylcyclopropyl)-8-[(2R)-2-methylpiperidin-4-yl]-3-[(1-methylpyrazol-4-yl)methyl]-4-oxo-2H-quinazoline-6-sulfonamide?
1-(1-methylcyclopropyl)-8-[(2R)-2-methylpiperidin-4-yl]-3-[(1-methylpyrazol-4-yl)methyl]-4-oxo-2H-quinazoline-6-sulfonamide has a molecular weight of 472.62 g/mol, XLogP of 1.90, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methylcyclopropyl)-8-[(2R)-2-methylpiperidin-4-yl]-3-[(1-methylpyrazol-4-yl)methyl]-4-oxo-2H-quinazoline-6-sulfonamide is sourced from PubChem (CID 175991209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).