3-[dideuterio-(1-methylpyrazol-4-yl)methyl]-2-[[(2S)-2-hydroxypropyl]amino]-N-(1-methylcyclopropyl)-4-oxoquinazoline-6-sulfonamide

C20H26N6O4S — CID 170522999

IUPAC3-[dideuterio-(1-methylpyrazol-4-yl)methyl]-2-[[(2S)-2-hydroxypropyl]amino]-N-(1-methylcyclopropyl)-4-oxoquinazoline-6-sulfonamide
SMILES[2H]C([2H])(c1cnn(C)c1)n1c(NC[C@H](C)O)nc2ccc(S(=O)(=O)NC3(C)CC3)cc2c1=O
InChIInChI=1S/C20H26N6O4S/c1-13(27)9-21-19-23-17-5-4-15(31(29,30)24-20(2)6-7-20)8-16(17)18(28)26(19)12-14-10-22-25(3)11-14/h4-5,8,10-11,13,24,27H,6-7,9,12H2,1-3H3,(H,21,23)/t13-/m0/s1/i12D2
InChIKeyIEPIJRZZMLLGRN-DECCWDFJSA-N
MW448.55 g/mol
LogP0.80
Rot. Bonds8

About 3-[dideuterio-(1-methylpyrazol-4-yl)methyl]-2-[[(2S)-2-hydroxypropyl]amino]-N-(1-methylcyclopropyl)-4-oxoquinazoline-6-sulfonamide

3-[dideuterio-(1-methylpyrazol-4-yl)methyl]-2-[[(2S)-2-hydroxypropyl]amino]-N-(1-methylcyclopropyl)-4-oxoquinazoline-6-sulfonamide (PubChem CID 170522999) has the molecular formula C20H26N6O4S and a molecular weight of 448.55 g/mol. Its IUPAC name is 3-[dideuterio-(1-methylpyrazol-4-yl)methyl]-2-[[(2S)-2-hydroxypropyl]amino]-N-(1-methylcyclopropyl)-4-oxoquinazoline-6-sulfonamide.

Molecular Properties

Compound Name3-[dideuterio-(1-methylpyrazol-4-yl)methyl]-2-[[(2S)-2-hydroxypropyl]amino]-N-(1-methylcyclopropyl)-4-oxoquinazoline-6-sulfonamide
PubChem CID170522999
Molecular FormulaC20H26N6O4S
Molecular Weight448.55 g/mol
Exact Mass448.19
IUPAC Name3-[dideuterio-(1-methylpyrazol-4-yl)methyl]-2-[[(2S)-2-hydroxypropyl]amino]-N-(1-methylcyclopropyl)-4-oxoquinazoline-6-sulfonamide
SMILES[2H]C([2H])(c1cnn(C)c1)n1c(NC[C@H](C)O)nc2ccc(S(=O)(=O)NC3(C)CC3)cc2c1=O
InChIInChI=1S/C20H26N6O4S/c1-13(27)9-21-19-23-17-5-4-15(31(29,30)24-20(2)6-7-20)8-16(17)18(28)26(19)12-14-10-22-25(3)11-14/h4-5,8,10-11,13,24,27H,6-7,9,12H2,1-3H3,(H,21,23)/t13-/m0/s1/i12D2
InChIKeyIEPIJRZZMLLGRN-DECCWDFJSA-N
XLogP0.80
TPSA131.14 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.55
LogP ≤ 50.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 3-[dideuterio-(1-methylpyrazol-4-yl)methyl]-2-[[(2S)-2-hydroxypropyl]amino]-N-(1-methylcyclopropyl)-4-oxoquinazoline-6-sulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[(3-ethyl-5-methyl-1,2-oxazol-4-yl)methyl]-2-[[(2S)-2-hydroxypropyl]amino]-N-(1-methylcyclopropyl)-4-oxoquinazoline-6-sulfonamide
CID 177039697
N-(1-methylcyclopropyl)-1,3-bis[(1-methylpyrazol-4-yl)methyl]-2,4-dioxoquinazoline-6-sulfonamide
CID 121398333
1-methyl-N-(1-methylcyclopropyl)-2,4-dioxo-3-[(1-propan-2-ylpyrazol-4-yl)methyl]quinazoline-6-sulfonamide
CID 121398316
9-bromo-N-(1-methylcyclopropyl)-4-[(1-methylpyrazol-4-yl)methyl]-5-oxopyrazolo[1,5-a]quinazoline-7-sulfonamide
CID 177202782
N-(1-methylcyclopropyl)-3-[(1-methylpyrazol-4-yl)methyl]-1-(2-morpholin-4-ylethyl)-2,4-dioxoquinazoline-6-sulfonamide
CID 121398400
N-[1-(fluoromethyl)cyclopropyl]-1-(3-methylbutyl)-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxoquinazoline-6-sulfonamide
CID 121398622
3-methyl-N-(1-methylcyclopropyl)-1-(2-methylpropyl)-2,4-dioxoquinazoline-6-sulfonamide
CID 121398247
3-ethyl-N-(1-methylcyclopropyl)-1-(2-methylpropyl)-2,4-dioxoquinazoline-6-sulfonamide
CID 121398359
1-methyl-N-(1-methylcyclopropyl)-3-[(5-methyl-3-pyridinyl)methyl]-2,4-dioxoquinazoline-6-sulfonamide
CID 121404626
1-methyl-N-(1-methylcyclopropyl)-3-[(4-methyl-1,3-thiazol-2-yl)methyl]-2,4-dioxoquinazoline-6-sulfonamide
CID 134169692
1-benzyl-3-methyl-N-(1-methylcyclopropyl)-2,4-dioxoquinazoline-6-sulfonamide
CID 121398822
(1R)-9-bromo-4-[dideuterio-(1-methylpyrazol-4-yl)methyl]-1-methyl-N-(1-methylcyclopropyl)-5-oxo-1,2-dihydroimidazo[1,2-a]quinazoline-7-sulfonamide
CID 170522986

Frequently Asked Questions

What is the IUPAC name of 3-[dideuterio-(1-methylpyrazol-4-yl)methyl]-2-[[(2S)-2-hydroxypropyl]amino]-N-(1-methylcyclopropyl)-4-oxoquinazoline-6-sulfonamide?
The IUPAC name of 3-[dideuterio-(1-methylpyrazol-4-yl)methyl]-2-[[(2S)-2-hydroxypropyl]amino]-N-(1-methylcyclopropyl)-4-oxoquinazoline-6-sulfonamide (CID 170522999) is 3-[dideuterio-(1-methylpyrazol-4-yl)methyl]-2-[[(2S)-2-hydroxypropyl]amino]-N-(1-methylcyclopropyl)-4-oxoquinazoline-6-sulfonamide.
What is the SMILES notation for 3-[dideuterio-(1-methylpyrazol-4-yl)methyl]-2-[[(2S)-2-hydroxypropyl]amino]-N-(1-methylcyclopropyl)-4-oxoquinazoline-6-sulfonamide?
The canonical SMILES for 3-[dideuterio-(1-methylpyrazol-4-yl)methyl]-2-[[(2S)-2-hydroxypropyl]amino]-N-(1-methylcyclopropyl)-4-oxoquinazoline-6-sulfonamide is [2H]C([2H])(c1cnn(C)c1)n1c(NC[C@H](C)O)nc2ccc(S(=O)(=O)NC3(C)CC3)cc2c1=O.
What is the InChIKey of 3-[dideuterio-(1-methylpyrazol-4-yl)methyl]-2-[[(2S)-2-hydroxypropyl]amino]-N-(1-methylcyclopropyl)-4-oxoquinazoline-6-sulfonamide?
The InChIKey is IEPIJRZZMLLGRN-DECCWDFJSA-N. The full InChI is InChI=1S/C20H26N6O4S/c1-13(27)9-21-19-23-17-5-4-15(31(29,30)24-20(2)6-7-20)8-16(17)18(28)26(19)12-14-10-22-25(3)11-14/h4-5,8,10-11,13,24,27H,6-7,9,12H2,1-3H3,(H,21,23)/t13-/m0/s1/i12D2.
What are the key properties of 3-[dideuterio-(1-methylpyrazol-4-yl)methyl]-2-[[(2S)-2-hydroxypropyl]amino]-N-(1-methylcyclopropyl)-4-oxoquinazoline-6-sulfonamide?
3-[dideuterio-(1-methylpyrazol-4-yl)methyl]-2-[[(2S)-2-hydroxypropyl]amino]-N-(1-methylcyclopropyl)-4-oxoquinazoline-6-sulfonamide has a molecular weight of 448.55 g/mol, XLogP of 0.80, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[dideuterio-(1-methylpyrazol-4-yl)methyl]-2-[[(2S)-2-hydroxypropyl]amino]-N-(1-methylcyclopropyl)-4-oxoquinazoline-6-sulfonamide is sourced from PubChem (CID 170522999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).