(2R)-1-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-[1-(oxetan-3-yl)-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]pyrimidin-2-yl]phenoxy]pentan-2-ol

C29H33ClN6O4 — CID 158472667

IUPAC(2R)-1-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-[1-(oxetan-3-yl)-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]pyrimidin-2-yl]phenoxy]pentan-2-ol
SMILESCCC[C@@H](O)COc1ccc(Cl)c(-c2nc(-c3c(C)noc3C)c(C)c(N3Cc4cnn(C5COC5)c4C3)n2)c1
InChIInChI=1S/C29H33ClN6O4/c1-5-6-21(37)15-39-22-7-8-24(30)23(9-22)28-32-27(26-17(3)34-40-18(26)4)16(2)29(33-28)35-11-19-10-31-36(25(19)12-35)20-13-38-14-20/h7-10,20-21,37H,5-6,11-15H2,1-4H3/t21-/m1/s1
InChIKeyHGNRMIIRYHOFJF-OAQYLSRUSA-N
MW565.07 g/mol
LogP5.21
Rot. Bonds9

About (2R)-1-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-[1-(oxetan-3-yl)-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]pyrimidin-2-yl]phenoxy]pentan-2-ol

(2R)-1-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-[1-(oxetan-3-yl)-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]pyrimidin-2-yl]phenoxy]pentan-2-ol (PubChem CID 158472667) has the molecular formula C29H33ClN6O4 and a molecular weight of 565.07 g/mol. Its IUPAC name is (2R)-1-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-[1-(oxetan-3-yl)-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]pyrimidin-2-yl]phenoxy]pentan-2-ol.

Molecular Properties

Compound Name(2R)-1-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-[1-(oxetan-3-yl)-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]pyrimidin-2-yl]phenoxy]pentan-2-ol
PubChem CID158472667
Molecular FormulaC29H33ClN6O4
Molecular Weight565.07 g/mol
Exact Mass564.23
IUPAC Name(2R)-1-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-[1-(oxetan-3-yl)-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]pyrimidin-2-yl]phenoxy]pentan-2-ol
SMILESCCC[C@@H](O)COc1ccc(Cl)c(-c2nc(-c3c(C)noc3C)c(C)c(N3Cc4cnn(C5COC5)c4C3)n2)c1
InChIInChI=1S/C29H33ClN6O4/c1-5-6-21(37)15-39-22-7-8-24(30)23(9-22)28-32-27(26-17(3)34-40-18(26)4)16(2)29(33-28)35-11-19-10-31-36(25(19)12-35)20-13-38-14-20/h7-10,20-21,37H,5-6,11-15H2,1-4H3/t21-/m1/s1
InChIKeyHGNRMIIRYHOFJF-OAQYLSRUSA-N
XLogP5.21
TPSA111.56 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.07
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze (2R)-1-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-[1-(oxetan-3-yl)-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]pyrimidin-2-yl]phenoxy]pentan-2-ol with MolForge

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Related Compounds

(2R)-1-[4-chloro-3-[5-chloro-4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-(1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl)pyrimidin-2-yl]phenoxy]pentan-2-ol
CID 158779268
(2R)-1-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-(2-methyl-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)pyrimidin-2-yl]phenoxy]pentan-2-ol
CID 159265231
1-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-(1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
CID 123582905
(2R)-1-[4-chloro-3-[4-[2-(2,2-difluoroethyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]pentan-2-ol
CID 158584697
(2R)-1-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-(1,2,3-trimethyl-4,6-dihydropyrrolo[3,4-c]pyrazol-1-ium-5-yl)pyrimidin-2-yl]phenoxy]pentan-2-ol
CID 159779556
2-[2-[2-chloro-5-[(2R)-2-hydroxypentoxy]phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-4-yl]-N,N-dimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxamide
CID 147302071
(2R)-1-[4-chloro-3-[4-(7-cyclopropyl-2,7-diazaspiro[3.5]nonan-2-yl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]pentan-2-ol
CID 159631215
(2R)-1-amino-3-[3-[4-(3-bromo-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]-4-chlorophenoxy]propan-2-ol
CID 118974472
6-[2-[2-chloro-5-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-4-yl]-5,7-dihydro-1H-pyrrolo[3,4-d]pyrimidine-2,4-dione
CID 123378659
(2R)-1-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-(5-oxa-2-azaspiro[3.4]octan-2-yl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
CID 118881401
(2R)-1-[2,4-dichloro-3-[4-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]pentan-2-ol
CID 161104894
(2R)-1-[4-chloro-3-[4-(2,7-diazaspiro[3.4]octan-2-yl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
CID 142729626

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-[1-(oxetan-3-yl)-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]pyrimidin-2-yl]phenoxy]pentan-2-ol?
The IUPAC name of (2R)-1-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-[1-(oxetan-3-yl)-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]pyrimidin-2-yl]phenoxy]pentan-2-ol (CID 158472667) is (2R)-1-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-[1-(oxetan-3-yl)-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]pyrimidin-2-yl]phenoxy]pentan-2-ol.
What is the SMILES notation for (2R)-1-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-[1-(oxetan-3-yl)-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]pyrimidin-2-yl]phenoxy]pentan-2-ol?
The canonical SMILES for (2R)-1-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-[1-(oxetan-3-yl)-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]pyrimidin-2-yl]phenoxy]pentan-2-ol is CCC[C@@H](O)COc1ccc(Cl)c(-c2nc(-c3c(C)noc3C)c(C)c(N3Cc4cnn(C5COC5)c4C3)n2)c1.
What is the InChIKey of (2R)-1-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-[1-(oxetan-3-yl)-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]pyrimidin-2-yl]phenoxy]pentan-2-ol?
The InChIKey is HGNRMIIRYHOFJF-OAQYLSRUSA-N. The full InChI is InChI=1S/C29H33ClN6O4/c1-5-6-21(37)15-39-22-7-8-24(30)23(9-22)28-32-27(26-17(3)34-40-18(26)4)16(2)29(33-28)35-11-19-10-31-36(25(19)12-35)20-13-38-14-20/h7-10,20-21,37H,5-6,11-15H2,1-4H3/t21-/m1/s1.
What are the key properties of (2R)-1-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-[1-(oxetan-3-yl)-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]pyrimidin-2-yl]phenoxy]pentan-2-ol?
(2R)-1-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-[1-(oxetan-3-yl)-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]pyrimidin-2-yl]phenoxy]pentan-2-ol has a molecular weight of 565.07 g/mol, XLogP of 5.21, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-[1-(oxetan-3-yl)-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]pyrimidin-2-yl]phenoxy]pentan-2-ol is sourced from PubChem (CID 158472667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).