(R)-N-[(1R)-1-[3,6-dimethyl-2-(2-methylpyrazol-3-yl)-4-oxoquinazolin-8-yl]ethyl]-2-methylpropane-2-sulfinamide

C20H27N5O2S — CID 169154610

IUPAC(R)-N-[(1R)-1-[3,6-dimethyl-2-(2-methylpyrazol-3-yl)-4-oxoquinazolin-8-yl]ethyl]-2-methylpropane-2-sulfinamide
SMILESCc1cc([C@@H](C)N[S@](=O)C(C)(C)C)c2nc(-c3ccnn3C)n(C)c(=O)c2c1
InChIInChI=1S/C20H27N5O2S/c1-12-10-14(13(2)23-28(27)20(3,4)5)17-15(11-12)19(26)24(6)18(22-17)16-8-9-21-25(16)7/h8-11,13,23H,1-7H3/t13-,28-/m1/s1
InChIKeyKNQOCVDDXNLIJM-DBDZUICISA-N
MW401.54 g/mol
LogP2.76
Rot. Bonds4

About (R)-N-[(1R)-1-[3,6-dimethyl-2-(2-methylpyrazol-3-yl)-4-oxoquinazolin-8-yl]ethyl]-2-methylpropane-2-sulfinamide

(R)-N-[(1R)-1-[3,6-dimethyl-2-(2-methylpyrazol-3-yl)-4-oxoquinazolin-8-yl]ethyl]-2-methylpropane-2-sulfinamide (PubChem CID 169154610) has the molecular formula C20H27N5O2S and a molecular weight of 401.54 g/mol. Its IUPAC name is (R)-N-[(1R)-1-[3,6-dimethyl-2-(2-methylpyrazol-3-yl)-4-oxoquinazolin-8-yl]ethyl]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound Name(R)-N-[(1R)-1-[3,6-dimethyl-2-(2-methylpyrazol-3-yl)-4-oxoquinazolin-8-yl]ethyl]-2-methylpropane-2-sulfinamide
PubChem CID169154610
Molecular FormulaC20H27N5O2S
Molecular Weight401.54 g/mol
Exact Mass401.19
IUPAC Name(R)-N-[(1R)-1-[3,6-dimethyl-2-(2-methylpyrazol-3-yl)-4-oxoquinazolin-8-yl]ethyl]-2-methylpropane-2-sulfinamide
SMILESCc1cc([C@@H](C)N[S@](=O)C(C)(C)C)c2nc(-c3ccnn3C)n(C)c(=O)c2c1
InChIInChI=1S/C20H27N5O2S/c1-12-10-14(13(2)23-28(27)20(3,4)5)17-15(11-12)19(26)24(6)18(22-17)16-8-9-21-25(16)7/h8-11,13,23H,1-7H3/t13-,28-/m1/s1
InChIKeyKNQOCVDDXNLIJM-DBDZUICISA-N
XLogP2.76
TPSA81.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.54
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(R)-N-[(1R)-1-[2-(6-iodo-3-pyridinyl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]-2-methylpropane-2-sulfinamide
CID 169154802
(R)-N-[(1R)-1-[2-(1,3-benzothiazol-7-yl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]-2-methylpropane-2-sulfinamide
CID 169154740
6-chloro-3-[[(1R)-1-[3,6-dimethyl-2-(2-methylpyrazol-3-yl)-4-oxoquinazolin-8-yl]ethyl]amino]pyridine-2-carboxylic acid
CID 169154987
(R)-2-methyl-N-[(1R)-1-(7-methyl-9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-5-yl)ethyl]propane-2-sulfinamide
CID 178071771
(R)-N-[(1R)-1-[2-[1-(2,2-difluoroethyl)-3-methylazetidin-3-yl]-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]-2-methylpropane-2-sulfinamide
CID 169154855
propan-2-yl 1-[8-[(1R)-1-[[(R)-tert-butylsulfinyl]amino]ethyl]-3,6-dimethyl-4-oxoquinazolin-2-yl]-2-oxabicyclo[2.2.2]octane-4-carboxylate
CID 176864981
tert-butyl-[1-[3,6-dimethyl-2-(2-methylpyrazol-3-yl)-4-oxoquinazolin-8-yl]ethylideneamino]-oxidosulfanium
CID 174056402
(R)-2-methyl-N-[(1R)-1-(7-methyl-9-oxospiro[1,2-dihydropyrrolo[2,1-b]quinazoline-3,1'-cyclopentane]-5-yl)ethyl]propane-2-sulfinamide
CID 177369948
(R)-N-[(1R)-1-[6-fluoro-3-methyl-2-(oxan-4-yl)-4-oxoquinazolin-8-yl]ethyl]-2-methylpropane-2-sulfinamide
CID 170753107
(R)-N-[(1R)-1-(6-methoxy-3-methyl-2-morpholin-4-yl-4-oxoquinazolin-8-yl)ethyl]-2-methylpropane-2-sulfinamide
CID 170753620
(R)-N-[(1R)-1-(5-ethyl-2-methoxy-9-methylbenzo[c][2,7]naphthyridin-7-yl)ethyl]-2-methylpropane-2-sulfinamide
CID 169154903
(R)-N-[(1R)-1-(10-fluoro-8-oxo-3-propan-2-yloxy-5,6-dihydro-1,6-naphthyridino[5,6-b]quinazolin-12-yl)ethyl]-2-methylpropane-2-sulfinamide
CID 178071808

Frequently Asked Questions

What is the IUPAC name of (R)-N-[(1R)-1-[3,6-dimethyl-2-(2-methylpyrazol-3-yl)-4-oxoquinazolin-8-yl]ethyl]-2-methylpropane-2-sulfinamide?
The IUPAC name of (R)-N-[(1R)-1-[3,6-dimethyl-2-(2-methylpyrazol-3-yl)-4-oxoquinazolin-8-yl]ethyl]-2-methylpropane-2-sulfinamide (CID 169154610) is (R)-N-[(1R)-1-[3,6-dimethyl-2-(2-methylpyrazol-3-yl)-4-oxoquinazolin-8-yl]ethyl]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for (R)-N-[(1R)-1-[3,6-dimethyl-2-(2-methylpyrazol-3-yl)-4-oxoquinazolin-8-yl]ethyl]-2-methylpropane-2-sulfinamide?
The canonical SMILES for (R)-N-[(1R)-1-[3,6-dimethyl-2-(2-methylpyrazol-3-yl)-4-oxoquinazolin-8-yl]ethyl]-2-methylpropane-2-sulfinamide is Cc1cc([C@@H](C)N[S@](=O)C(C)(C)C)c2nc(-c3ccnn3C)n(C)c(=O)c2c1.
What is the InChIKey of (R)-N-[(1R)-1-[3,6-dimethyl-2-(2-methylpyrazol-3-yl)-4-oxoquinazolin-8-yl]ethyl]-2-methylpropane-2-sulfinamide?
The InChIKey is KNQOCVDDXNLIJM-DBDZUICISA-N. The full InChI is InChI=1S/C20H27N5O2S/c1-12-10-14(13(2)23-28(27)20(3,4)5)17-15(11-12)19(26)24(6)18(22-17)16-8-9-21-25(16)7/h8-11,13,23H,1-7H3/t13-,28-/m1/s1.
What are the key properties of (R)-N-[(1R)-1-[3,6-dimethyl-2-(2-methylpyrazol-3-yl)-4-oxoquinazolin-8-yl]ethyl]-2-methylpropane-2-sulfinamide?
(R)-N-[(1R)-1-[3,6-dimethyl-2-(2-methylpyrazol-3-yl)-4-oxoquinazolin-8-yl]ethyl]-2-methylpropane-2-sulfinamide has a molecular weight of 401.54 g/mol, XLogP of 2.76, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (R)-N-[(1R)-1-[3,6-dimethyl-2-(2-methylpyrazol-3-yl)-4-oxoquinazolin-8-yl]ethyl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 169154610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).