N-(1-cyanocyclopropyl)-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxo-1-(oxolan-3-ylmethyl)quinazoline-6-sulfonamide

C22H24N6O5S — CID 121398255

IUPACN-(1-cyanocyclopropyl)-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxo-1-(oxolan-3-ylmethyl)quinazoline-6-sulfonamide
SMILESCn1cc(Cn2c(=O)c3cc(S(=O)(=O)NC4(C#N)CC4)ccc3n(CC3CCOC3)c2=O)cn1
InChIInChI=1S/C22H24N6O5S/c1-26-10-16(9-24-26)12-28-20(29)18-8-17(34(31,32)25-22(14-23)5-6-22)2-3-19(18)27(21(28)30)11-15-4-7-33-13-15/h2-3,8-10,15,25H,4-7,11-13H2,1H3
InChIKeyQHMHNRWLANOPFT-UHFFFAOYSA-N
MW484.54 g/mol
LogP0.32
Rot. Bonds7

About N-(1-cyanocyclopropyl)-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxo-1-(oxolan-3-ylmethyl)quinazoline-6-sulfonamide

N-(1-cyanocyclopropyl)-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxo-1-(oxolan-3-ylmethyl)quinazoline-6-sulfonamide (PubChem CID 121398255) has the molecular formula C22H24N6O5S and a molecular weight of 484.54 g/mol. Its IUPAC name is N-(1-cyanocyclopropyl)-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxo-1-(oxolan-3-ylmethyl)quinazoline-6-sulfonamide.

Molecular Properties

Compound NameN-(1-cyanocyclopropyl)-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxo-1-(oxolan-3-ylmethyl)quinazoline-6-sulfonamide
PubChem CID121398255
Molecular FormulaC22H24N6O5S
Molecular Weight484.54 g/mol
Exact Mass484.15
IUPAC NameN-(1-cyanocyclopropyl)-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxo-1-(oxolan-3-ylmethyl)quinazoline-6-sulfonamide
SMILESCn1cc(Cn2c(=O)c3cc(S(=O)(=O)NC4(C#N)CC4)ccc3n(CC3CCOC3)c2=O)cn1
InChIInChI=1S/C22H24N6O5S/c1-26-10-16(9-24-26)12-28-20(29)18-8-17(34(31,32)25-22(14-23)5-6-22)2-3-19(18)27(21(28)30)11-15-4-7-33-13-15/h2-3,8-10,15,25H,4-7,11-13H2,1H3
InChIKeyQHMHNRWLANOPFT-UHFFFAOYSA-N
XLogP0.32
TPSA141.01 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.54
LogP ≤ 50.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

N-(1-methylcyclopropyl)-1,3-bis[(1-methylpyrazol-4-yl)methyl]-2,4-dioxoquinazoline-6-sulfonamide
CID 121398333
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]-3-[(1-methylpyrazol-4-yl)methyl]-1-[(5-methyl-3H-pyrazol-3-yl)methyl]-2,4-dioxoquinazoline-6-sulfonamide
CID 163424675
N-[1-(fluoromethyl)cyclopropyl]-3-[(1-methylpyrazol-4-yl)methyl]-1-[(2-methyl-1,3-thiazolidin-5-yl)methyl]-2,4-dioxoquinazoline-6-sulfonamide
CID 134183448
N-[1-(fluoromethyl)cyclopropyl]-1-(3-methylbutyl)-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxoquinazoline-6-sulfonamide
CID 121398622
N-[1-(fluoromethyl)cyclopropyl]-3-[(1-methylpyrazol-4-yl)methyl]-1-[(3-methyl-1,2-thiazol-5-yl)methyl]-2,4-dioxoquinazoline-6-sulfonamide
CID 121398144
1-[2-(diethylamino)ethyl]-N-[1-(fluoromethyl)cyclopropyl]-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxoquinazoline-6-sulfonamide
CID 121398226
N-[1-(fluoromethyl)cyclopropyl]-1-[(3-methylimidazol-4-yl)methyl]-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxoquinazoline-6-sulfonamide
CID 121398228
1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-[1-(fluoromethyl)cyclopropyl]-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxoquinazoline-6-sulfonamide
CID 121398280
N-[1-(fluoromethyl)cyclopropyl]-1-[(1-methylimidazol-2-yl)methyl]-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxoquinazoline-6-sulfonamide
CID 121398180
N-(3-cyanooxetan-3-yl)-1,3-diethyl-2,4-dioxoquinazoline-6-sulfonamide
CID 169032063
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 N-(1-cyanocyclopropyl)-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxo-1-(oxolan-3-ylmethyl)quinazoline-6-sulfonamide?
The IUPAC name of N-(1-cyanocyclopropyl)-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxo-1-(oxolan-3-ylmethyl)quinazoline-6-sulfonamide (CID 121398255) is N-(1-cyanocyclopropyl)-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxo-1-(oxolan-3-ylmethyl)quinazoline-6-sulfonamide.
What is the SMILES notation for N-(1-cyanocyclopropyl)-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxo-1-(oxolan-3-ylmethyl)quinazoline-6-sulfonamide?
The canonical SMILES for N-(1-cyanocyclopropyl)-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxo-1-(oxolan-3-ylmethyl)quinazoline-6-sulfonamide is Cn1cc(Cn2c(=O)c3cc(S(=O)(=O)NC4(C#N)CC4)ccc3n(CC3CCOC3)c2=O)cn1.
What is the InChIKey of N-(1-cyanocyclopropyl)-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxo-1-(oxolan-3-ylmethyl)quinazoline-6-sulfonamide?
The InChIKey is QHMHNRWLANOPFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N6O5S/c1-26-10-16(9-24-26)12-28-20(29)18-8-17(34(31,32)25-22(14-23)5-6-22)2-3-19(18)27(21(28)30)11-15-4-7-33-13-15/h2-3,8-10,15,25H,4-7,11-13H2,1H3.
What are the key properties of N-(1-cyanocyclopropyl)-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxo-1-(oxolan-3-ylmethyl)quinazoline-6-sulfonamide?
N-(1-cyanocyclopropyl)-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxo-1-(oxolan-3-ylmethyl)quinazoline-6-sulfonamide has a molecular weight of 484.54 g/mol, XLogP of 0.32, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-cyanocyclopropyl)-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxo-1-(oxolan-3-ylmethyl)quinazoline-6-sulfonamide is sourced from PubChem (CID 121398255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).