(3S,4R)-4-[[5-chloro-4-[4-(2-hydroxypropan-2-yl)quinolin-6-yl]pyrimidin-2-yl]amino]oxan-3-ol

C21H23ClN4O3 — CID 175991294

IUPAC(3S,4R)-4-[[5-chloro-4-[4-(2-hydroxypropan-2-yl)quinolin-6-yl]pyrimidin-2-yl]amino]oxan-3-ol
SMILESCC(C)(O)c1ccnc2ccc(-c3nc(N[C@@H]4CCOC[C@H]4O)ncc3Cl)cc12
InChIInChI=1S/C21H23ClN4O3/c1-21(2,28)14-5-7-23-16-4-3-12(9-13(14)16)19-15(22)10-24-20(26-19)25-17-6-8-29-11-18(17)27/h3-5,7,9-10,17-18,27-28H,6,8,11H2,1-2H3,(H,24,25,26)/t17-,18-/m1/s1
InChIKeyNYADRGMHEIZBBV-QZTJIDSGSA-N
MW414.89 g/mol
LogP3.13
Rot. Bonds4

About (3S,4R)-4-[[5-chloro-4-[4-(2-hydroxypropan-2-yl)quinolin-6-yl]pyrimidin-2-yl]amino]oxan-3-ol

(3S,4R)-4-[[5-chloro-4-[4-(2-hydroxypropan-2-yl)quinolin-6-yl]pyrimidin-2-yl]amino]oxan-3-ol (PubChem CID 175991294) has the molecular formula C21H23ClN4O3 and a molecular weight of 414.89 g/mol. Its IUPAC name is (3S,4R)-4-[[5-chloro-4-[4-(2-hydroxypropan-2-yl)quinolin-6-yl]pyrimidin-2-yl]amino]oxan-3-ol.

Molecular Properties

Compound Name(3S,4R)-4-[[5-chloro-4-[4-(2-hydroxypropan-2-yl)quinolin-6-yl]pyrimidin-2-yl]amino]oxan-3-ol
PubChem CID175991294
Molecular FormulaC21H23ClN4O3
Molecular Weight414.89 g/mol
Exact Mass414.15
IUPAC Name(3S,4R)-4-[[5-chloro-4-[4-(2-hydroxypropan-2-yl)quinolin-6-yl]pyrimidin-2-yl]amino]oxan-3-ol
SMILESCC(C)(O)c1ccnc2ccc(-c3nc(N[C@@H]4CCOC[C@H]4O)ncc3Cl)cc12
InChIInChI=1S/C21H23ClN4O3/c1-21(2,28)14-5-7-23-16-4-3-12(9-13(14)16)19-15(22)10-24-20(26-19)25-17-6-8-29-11-18(17)27/h3-5,7,9-10,17-18,27-28H,6,8,11H2,1-2H3,(H,24,25,26)/t17-,18-/m1/s1
InChIKeyNYADRGMHEIZBBV-QZTJIDSGSA-N
XLogP3.13
TPSA100.39 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.89
LogP ≤ 53.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

(3S,4R)-4-[[5-fluoro-4-[8-fluoro-4-(2-hydroxypropan-2-yl)-2-methylquinolin-6-yl]pyrimidin-2-yl]amino]oxan-3-ol
CID 171486515
5-[5-chloro-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]pyrimidin-4-yl]-1-(2-methylsulfonylethyl)pyridin-2-one
CID 171660278
5-[5-chloro-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]pyrimidin-4-yl]-1-propan-2-yl-2H-pyridin-2-ol
CID 171660852
4-[[5-chloro-4-[5-fluoro-2-(2-hydroxypropan-2-yl)-11-methyl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-7-yl]pyrimidin-2-yl]amino]oxan-3-ol
CID 170440661
3-chloro-7-[5-fluoro-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]pyrimidin-4-yl]-2-methyl-1-propan-2-ylquinolin-4-one
CID 175956233
(3S,4R)-4-[[5-chloro-4-(1-ethyl-9-fluoro-3,4-dihydro-2H-pyrimido[1,2-a]benzimidazol-7-yl)pyrimidin-2-yl]amino]oxan-3-ol
CID 176882827
(3S,4R)-4-[[5-chloro-4-(7'-fluoro-2'-propan-2-ylspiro[cyclopentane-1,3'-indole]-5'-yl)pyrimidin-2-yl]amino]oxan-3-ol
CID 168948300
(3S,4R)-4-[[4-[4-[tert-butyl(dimethyl)silyl]oxy-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepin-3-yl]-5-chloropyrimidin-2-yl]amino]oxan-3-ol
CID 171660238
(3S,4R)-4-[[5-chloro-4-[(2R)-5-fluoro-2-(2-hydroxypropan-2-yl)-11-methyl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-7-yl]pyrimidin-2-yl]amino]oxan-3-ol
CID 175764506
(3S,4R)-4-[[4-[2-(azetidin-3-yl)-7-fluoro-3-propan-2-ylbenzimidazol-5-yl]-5-chloropyrimidin-2-yl]amino]oxan-3-ol
CID 146219828
(3S,4S)-4-[[5-chloro-4-(8-fluoroquinolin-6-yl)pyrimidin-2-yl]amino]oxolan-3-ol
CID 171660695
(3R)-1-[[7-[5-chloro-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]pyrimidin-4-yl]-3-methyl-4-oxo-1-propan-2-ylquinolin-2-yl]methyl]piperidine-3-carbonitrile
CID 177132831

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-[[5-chloro-4-[4-(2-hydroxypropan-2-yl)quinolin-6-yl]pyrimidin-2-yl]amino]oxan-3-ol?
The IUPAC name of (3S,4R)-4-[[5-chloro-4-[4-(2-hydroxypropan-2-yl)quinolin-6-yl]pyrimidin-2-yl]amino]oxan-3-ol (CID 175991294) is (3S,4R)-4-[[5-chloro-4-[4-(2-hydroxypropan-2-yl)quinolin-6-yl]pyrimidin-2-yl]amino]oxan-3-ol.
What is the SMILES notation for (3S,4R)-4-[[5-chloro-4-[4-(2-hydroxypropan-2-yl)quinolin-6-yl]pyrimidin-2-yl]amino]oxan-3-ol?
The canonical SMILES for (3S,4R)-4-[[5-chloro-4-[4-(2-hydroxypropan-2-yl)quinolin-6-yl]pyrimidin-2-yl]amino]oxan-3-ol is CC(C)(O)c1ccnc2ccc(-c3nc(N[C@@H]4CCOC[C@H]4O)ncc3Cl)cc12.
What is the InChIKey of (3S,4R)-4-[[5-chloro-4-[4-(2-hydroxypropan-2-yl)quinolin-6-yl]pyrimidin-2-yl]amino]oxan-3-ol?
The InChIKey is NYADRGMHEIZBBV-QZTJIDSGSA-N. The full InChI is InChI=1S/C21H23ClN4O3/c1-21(2,28)14-5-7-23-16-4-3-12(9-13(14)16)19-15(22)10-24-20(26-19)25-17-6-8-29-11-18(17)27/h3-5,7,9-10,17-18,27-28H,6,8,11H2,1-2H3,(H,24,25,26)/t17-,18-/m1/s1.
What are the key properties of (3S,4R)-4-[[5-chloro-4-[4-(2-hydroxypropan-2-yl)quinolin-6-yl]pyrimidin-2-yl]amino]oxan-3-ol?
(3S,4R)-4-[[5-chloro-4-[4-(2-hydroxypropan-2-yl)quinolin-6-yl]pyrimidin-2-yl]amino]oxan-3-ol has a molecular weight of 414.89 g/mol, XLogP of 3.13, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-[[5-chloro-4-[4-(2-hydroxypropan-2-yl)quinolin-6-yl]pyrimidin-2-yl]amino]oxan-3-ol is sourced from PubChem (CID 175991294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).