2-(methoxyamino)-N-(1-methylcyclopropyl)-8-[(3R)-3-methyl-4-(1-methylcyclopropanecarbonyl)piperazin-1-yl]-3-[(1-methylpyrazol-4-yl)methyl]-4-oxoquinazoline-6-sulfonamide

C28H38N8O5S — CID 170692451

IUPAC2-(methoxyamino)-N-(1-methylcyclopropyl)-8-[(3R)-3-methyl-4-(1-methylcyclopropanecarbonyl)piperazin-1-yl]-3-[(1-methylpyrazol-4-yl)methyl]-4-oxoquinazoline-6-sulfonamide
SMILESCONc1nc2c(N3CCN(C(=O)C4(C)CC4)[C@H](C)C3)cc(S(=O)(=O)NC3(C)CC3)cc2c(=O)n1Cc1cnn(C)c1
InChIInChI=1S/C28H38N8O5S/c1-18-15-34(10-11-35(18)25(38)27(2)6-7-27)22-13-20(42(39,40)32-28(3)8-9-28)12-21-23(22)30-26(31-41-5)36(24(21)37)17-19-14-29-33(4)16-19/h12-14,16,18,32H,6-11,15,17H2,1-5H3,(H,30,31)/t18-/m1/s1
InChIKeyXPKODHUIKQHGGQ-GOSISDBHSA-N
MW598.73 g/mol
LogP1.82
Rot. Bonds9

About 2-(methoxyamino)-N-(1-methylcyclopropyl)-8-[(3R)-3-methyl-4-(1-methylcyclopropanecarbonyl)piperazin-1-yl]-3-[(1-methylpyrazol-4-yl)methyl]-4-oxoquinazoline-6-sulfonamide

2-(methoxyamino)-N-(1-methylcyclopropyl)-8-[(3R)-3-methyl-4-(1-methylcyclopropanecarbonyl)piperazin-1-yl]-3-[(1-methylpyrazol-4-yl)methyl]-4-oxoquinazoline-6-sulfonamide (PubChem CID 170692451) has the molecular formula C28H38N8O5S and a molecular weight of 598.73 g/mol. Its IUPAC name is 2-(methoxyamino)-N-(1-methylcyclopropyl)-8-[(3R)-3-methyl-4-(1-methylcyclopropanecarbonyl)piperazin-1-yl]-3-[(1-methylpyrazol-4-yl)methyl]-4-oxoquinazoline-6-sulfonamide.

Molecular Properties

Compound Name2-(methoxyamino)-N-(1-methylcyclopropyl)-8-[(3R)-3-methyl-4-(1-methylcyclopropanecarbonyl)piperazin-1-yl]-3-[(1-methylpyrazol-4-yl)methyl]-4-oxoquinazoline-6-sulfonamide
PubChem CID170692451
Molecular FormulaC28H38N8O5S
Molecular Weight598.73 g/mol
Exact Mass598.27
IUPAC Name2-(methoxyamino)-N-(1-methylcyclopropyl)-8-[(3R)-3-methyl-4-(1-methylcyclopropanecarbonyl)piperazin-1-yl]-3-[(1-methylpyrazol-4-yl)methyl]-4-oxoquinazoline-6-sulfonamide
SMILESCONc1nc2c(N3CCN(C(=O)C4(C)CC4)[C@H](C)C3)cc(S(=O)(=O)NC3(C)CC3)cc2c(=O)n1Cc1cnn(C)c1
InChIInChI=1S/C28H38N8O5S/c1-18-15-34(10-11-35(18)25(38)27(2)6-7-27)22-13-20(42(39,40)32-28(3)8-9-28)12-21-23(22)30-26(31-41-5)36(24(21)37)17-19-14-29-33(4)16-19/h12-14,16,18,32H,6-11,15,17H2,1-5H3,(H,30,31)/t18-/m1/s1
InChIKeyXPKODHUIKQHGGQ-GOSISDBHSA-N
XLogP1.82
TPSA143.69 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.73
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(methoxyamino)-N-(1-methylcyclopropyl)-3-[(1-methylpyrazol-4-yl)methyl]-8-[(3R)-3-methyl-4-(pyrrolidine-1-carbonyl)piperazin-1-yl]-4-oxoquinazoline-6-sulfonamide
CID 176890486
2-(methoxyamino)-N-(1-methylcyclopropyl)-3-[(1-methylpyrazol-4-yl)methyl]-8-[(3R)-3-methyl-4-(3,3,3-trifluoropropanoyl)piperazin-1-yl]-4-oxoquinazoline-6-sulfonamide
CID 176890490
(2R)-N,N,2-trimethyl-4-[7-[(1-methylcyclopropyl)sulfamoyl]-4-[(1-methylpyrazol-4-yl)methyl]-5-oxopyrazolo[1,5-a]quinazolin-9-yl]piperazine-1-carboxamide
CID 177202770
2-(methoxyamino)-8-[(2R)-2-methyl-1-(1-methylcyclopropanecarbonyl)-3,6-dihydro-2H-pyridin-4-yl]-6-(4-methyl-2-oxo-2λ6-thia-3-azabicyclo[2.1.0]pent-1-en-2-yl)-3-[(1-methylpyrazol-4-yl)methyl]quinazolin-4-one
CID 170744325
2-(methoxyamino)-8-[(6R)-6-methyl-1-(1-methylcyclopropanecarbonyl)-3,6-dihydro-2H-pyridin-4-yl]-6-(4-methyl-2-oxo-2λ6-thia-3-azabicyclo[2.1.0]pent-1-en-2-yl)-3-[(1-methylpyrazol-4-yl)methyl]quinazolin-4-one
CID 170744316
N-(1-methylcyclopropyl)-1,3-bis[(1-methylpyrazol-4-yl)methyl]-2,4-dioxoquinazoline-6-sulfonamide
CID 121398333
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,N-dimethyl-4-[(1R)-1-methyl-7-[(1-methylcyclopropyl)sulfamoyl]-4-[(1-methylpyrazol-4-yl)methyl]-5-oxo-1,2-dihydroimidazo[1,2-a]quinazolin-9-yl]piperazine-1-carboxamide
CID 170353416
1-[1-(3-methoxypropanoyl)piperidin-4-yl]-N-(1-methylcyclopropyl)-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxothieno[2,3-d]pyrimidine-6-sulfonamide
CID 167135971
N-(1-cyanocyclopropyl)-1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-4-[3-methyl-4-(1-methylcyclopropanecarbonyl)piperazin-1-yl]indazole-6-sulfonamide
CID 169038494
1-methyl-N-(1-methylcyclopropyl)-2,4-dioxo-3-[(1-propan-2-ylpyrazol-4-yl)methyl]quinazoline-6-sulfonamide
CID 121398316

Frequently Asked Questions

What is the IUPAC name of 2-(methoxyamino)-N-(1-methylcyclopropyl)-8-[(3R)-3-methyl-4-(1-methylcyclopropanecarbonyl)piperazin-1-yl]-3-[(1-methylpyrazol-4-yl)methyl]-4-oxoquinazoline-6-sulfonamide?
The IUPAC name of 2-(methoxyamino)-N-(1-methylcyclopropyl)-8-[(3R)-3-methyl-4-(1-methylcyclopropanecarbonyl)piperazin-1-yl]-3-[(1-methylpyrazol-4-yl)methyl]-4-oxoquinazoline-6-sulfonamide (CID 170692451) is 2-(methoxyamino)-N-(1-methylcyclopropyl)-8-[(3R)-3-methyl-4-(1-methylcyclopropanecarbonyl)piperazin-1-yl]-3-[(1-methylpyrazol-4-yl)methyl]-4-oxoquinazoline-6-sulfonamide.
What is the SMILES notation for 2-(methoxyamino)-N-(1-methylcyclopropyl)-8-[(3R)-3-methyl-4-(1-methylcyclopropanecarbonyl)piperazin-1-yl]-3-[(1-methylpyrazol-4-yl)methyl]-4-oxoquinazoline-6-sulfonamide?
The canonical SMILES for 2-(methoxyamino)-N-(1-methylcyclopropyl)-8-[(3R)-3-methyl-4-(1-methylcyclopropanecarbonyl)piperazin-1-yl]-3-[(1-methylpyrazol-4-yl)methyl]-4-oxoquinazoline-6-sulfonamide is CONc1nc2c(N3CCN(C(=O)C4(C)CC4)[C@H](C)C3)cc(S(=O)(=O)NC3(C)CC3)cc2c(=O)n1Cc1cnn(C)c1.
What is the InChIKey of 2-(methoxyamino)-N-(1-methylcyclopropyl)-8-[(3R)-3-methyl-4-(1-methylcyclopropanecarbonyl)piperazin-1-yl]-3-[(1-methylpyrazol-4-yl)methyl]-4-oxoquinazoline-6-sulfonamide?
The InChIKey is XPKODHUIKQHGGQ-GOSISDBHSA-N. The full InChI is InChI=1S/C28H38N8O5S/c1-18-15-34(10-11-35(18)25(38)27(2)6-7-27)22-13-20(42(39,40)32-28(3)8-9-28)12-21-23(22)30-26(31-41-5)36(24(21)37)17-19-14-29-33(4)16-19/h12-14,16,18,32H,6-11,15,17H2,1-5H3,(H,30,31)/t18-/m1/s1.
What are the key properties of 2-(methoxyamino)-N-(1-methylcyclopropyl)-8-[(3R)-3-methyl-4-(1-methylcyclopropanecarbonyl)piperazin-1-yl]-3-[(1-methylpyrazol-4-yl)methyl]-4-oxoquinazoline-6-sulfonamide?
2-(methoxyamino)-N-(1-methylcyclopropyl)-8-[(3R)-3-methyl-4-(1-methylcyclopropanecarbonyl)piperazin-1-yl]-3-[(1-methylpyrazol-4-yl)methyl]-4-oxoquinazoline-6-sulfonamide has a molecular weight of 598.73 g/mol, XLogP of 1.82, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methoxyamino)-N-(1-methylcyclopropyl)-8-[(3R)-3-methyl-4-(1-methylcyclopropanecarbonyl)piperazin-1-yl]-3-[(1-methylpyrazol-4-yl)methyl]-4-oxoquinazoline-6-sulfonamide is sourced from PubChem (CID 170692451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).