(4S)-4-methyl-3-[2-[[5-methyl-1-(oxan-4-yl)pyrazol-4-yl]amino]quinazolin-7-yl]-1,3-oxazolidin-2-one

C21H24N6O3 — CID 162747827

IUPAC(4S)-4-methyl-3-[2-[[5-methyl-1-(oxan-4-yl)pyrazol-4-yl]amino]quinazolin-7-yl]-1,3-oxazolidin-2-one
SMILESCc1c(Nc2ncc3ccc(N4C(=O)OC[C@@H]4C)cc3n2)cnn1C1CCOCC1
InChIInChI=1S/C21H24N6O3/c1-13-12-30-21(28)26(13)17-4-3-15-10-22-20(24-18(15)9-17)25-19-11-23-27(14(19)2)16-5-7-29-8-6-16/h3-4,9-11,13,16H,5-8,12H2,1-2H3,(H,22,24,25)/t13-/m0/s1
InChIKeySMNQIERDNSZWJS-ZDUSSCGKSA-N
MW408.46 g/mol
LogP3.57
Rot. Bonds4

About (4S)-4-methyl-3-[2-[[5-methyl-1-(oxan-4-yl)pyrazol-4-yl]amino]quinazolin-7-yl]-1,3-oxazolidin-2-one

(4S)-4-methyl-3-[2-[[5-methyl-1-(oxan-4-yl)pyrazol-4-yl]amino]quinazolin-7-yl]-1,3-oxazolidin-2-one (PubChem CID 162747827) has the molecular formula C21H24N6O3 and a molecular weight of 408.46 g/mol. Its IUPAC name is (4S)-4-methyl-3-[2-[[5-methyl-1-(oxan-4-yl)pyrazol-4-yl]amino]quinazolin-7-yl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-4-methyl-3-[2-[[5-methyl-1-(oxan-4-yl)pyrazol-4-yl]amino]quinazolin-7-yl]-1,3-oxazolidin-2-one
PubChem CID162747827
Molecular FormulaC21H24N6O3
Molecular Weight408.46 g/mol
Exact Mass408.19
IUPAC Name(4S)-4-methyl-3-[2-[[5-methyl-1-(oxan-4-yl)pyrazol-4-yl]amino]quinazolin-7-yl]-1,3-oxazolidin-2-one
SMILESCc1c(Nc2ncc3ccc(N4C(=O)OC[C@@H]4C)cc3n2)cnn1C1CCOCC1
InChIInChI=1S/C21H24N6O3/c1-13-12-30-21(28)26(13)17-4-3-15-10-22-20(24-18(15)9-17)25-19-11-23-27(14(19)2)16-5-7-29-8-6-16/h3-4,9-11,13,16H,5-8,12H2,1-2H3,(H,22,24,25)/t13-/m0/s1
InChIKeySMNQIERDNSZWJS-ZDUSSCGKSA-N
XLogP3.57
TPSA94.40 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.46
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-methyl-3-[2-[[5-methyl-1-(oxan-4-yl)pyrazol-4-yl]amino]quinazolin-7-yl]-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-4-methyl-3-[2-[[5-methyl-1-(oxan-4-yl)pyrazol-4-yl]amino]quinazolin-7-yl]-1,3-oxazolidin-2-one (CID 162747827) is (4S)-4-methyl-3-[2-[[5-methyl-1-(oxan-4-yl)pyrazol-4-yl]amino]quinazolin-7-yl]-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-4-methyl-3-[2-[[5-methyl-1-(oxan-4-yl)pyrazol-4-yl]amino]quinazolin-7-yl]-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-4-methyl-3-[2-[[5-methyl-1-(oxan-4-yl)pyrazol-4-yl]amino]quinazolin-7-yl]-1,3-oxazolidin-2-one is Cc1c(Nc2ncc3ccc(N4C(=O)OC[C@@H]4C)cc3n2)cnn1C1CCOCC1.
What is the InChIKey of (4S)-4-methyl-3-[2-[[5-methyl-1-(oxan-4-yl)pyrazol-4-yl]amino]quinazolin-7-yl]-1,3-oxazolidin-2-one?
The InChIKey is SMNQIERDNSZWJS-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H24N6O3/c1-13-12-30-21(28)26(13)17-4-3-15-10-22-20(24-18(15)9-17)25-19-11-23-27(14(19)2)16-5-7-29-8-6-16/h3-4,9-11,13,16H,5-8,12H2,1-2H3,(H,22,24,25)/t13-/m0/s1.
What are the key properties of (4S)-4-methyl-3-[2-[[5-methyl-1-(oxan-4-yl)pyrazol-4-yl]amino]quinazolin-7-yl]-1,3-oxazolidin-2-one?
(4S)-4-methyl-3-[2-[[5-methyl-1-(oxan-4-yl)pyrazol-4-yl]amino]quinazolin-7-yl]-1,3-oxazolidin-2-one has a molecular weight of 408.46 g/mol, XLogP of 3.57, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-methyl-3-[2-[[5-methyl-1-(oxan-4-yl)pyrazol-4-yl]amino]quinazolin-7-yl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 162747827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).