(2R)-1-[4-chloro-3-[4-[[(2S,4S)-1-cyclopropyl-2-methylpiperidin-4-yl]amino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol

C29H39ClN6O3 — CID 118883890

IUPAC(2R)-1-[4-chloro-3-[4-[[(2S,4S)-1-cyclopropyl-2-methylpiperidin-4-yl]amino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
SMILESCNC[C@@H](O)COc1ccc(Cl)c(-c2nc(N[C@H]3CCN(C4CC4)[C@@H](C)C3)c(C)c(-c3c(C)noc3C)n2)c1
InChIInChI=1S/C29H39ClN6O3/c1-16-12-20(10-11-36(16)21-6-7-21)32-28-17(2)27(26-18(3)35-39-19(26)4)33-29(34-28)24-13-23(8-9-25(24)30)38-15-22(37)14-31-5/h8-9,13,16,20-22,31,37H,6-7,10-12,14-15H2,1-5H3,(H,32,33,34)/t16-,20-,22+/m0/s1
InChIKeyYULASGXCDZJUID-XUEUYAKLSA-N
MW555.12 g/mol
LogP4.76
Rot. Bonds10

About (2R)-1-[4-chloro-3-[4-[[(2S,4S)-1-cyclopropyl-2-methylpiperidin-4-yl]amino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol

(2R)-1-[4-chloro-3-[4-[[(2S,4S)-1-cyclopropyl-2-methylpiperidin-4-yl]amino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol (PubChem CID 118883890) has the molecular formula C29H39ClN6O3 and a molecular weight of 555.12 g/mol. Its IUPAC name is (2R)-1-[4-chloro-3-[4-[[(2S,4S)-1-cyclopropyl-2-methylpiperidin-4-yl]amino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol.

Molecular Properties

Compound Name(2R)-1-[4-chloro-3-[4-[[(2S,4S)-1-cyclopropyl-2-methylpiperidin-4-yl]amino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
PubChem CID118883890
Molecular FormulaC29H39ClN6O3
Molecular Weight555.12 g/mol
Exact Mass554.28
IUPAC Name(2R)-1-[4-chloro-3-[4-[[(2S,4S)-1-cyclopropyl-2-methylpiperidin-4-yl]amino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
SMILESCNC[C@@H](O)COc1ccc(Cl)c(-c2nc(N[C@H]3CCN(C4CC4)[C@@H](C)C3)c(C)c(-c3c(C)noc3C)n2)c1
InChIInChI=1S/C29H39ClN6O3/c1-16-12-20(10-11-36(16)21-6-7-21)32-28-17(2)27(26-18(3)35-39-19(26)4)33-29(34-28)24-13-23(8-9-25(24)30)38-15-22(37)14-31-5/h8-9,13,16,20-22,31,37H,6-7,10-12,14-15H2,1-5H3,(H,32,33,34)/t16-,20-,22+/m0/s1
InChIKeyYULASGXCDZJUID-XUEUYAKLSA-N
XLogP4.76
TPSA108.57 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.12
LogP ≤ 54.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (2R)-1-[4-chloro-3-[4-[[(2S,4S)-1-cyclopropyl-2-methylpiperidin-4-yl]amino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[4-chloro-3-[4-[[(2S,4S)-1-cyclopropyl-2-methylpiperidin-4-yl]amino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
The IUPAC name of (2R)-1-[4-chloro-3-[4-[[(2S,4S)-1-cyclopropyl-2-methylpiperidin-4-yl]amino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol (CID 118883890) is (2R)-1-[4-chloro-3-[4-[[(2S,4S)-1-cyclopropyl-2-methylpiperidin-4-yl]amino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol.
What is the SMILES notation for (2R)-1-[4-chloro-3-[4-[[(2S,4S)-1-cyclopropyl-2-methylpiperidin-4-yl]amino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
The canonical SMILES for (2R)-1-[4-chloro-3-[4-[[(2S,4S)-1-cyclopropyl-2-methylpiperidin-4-yl]amino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol is CNC[C@@H](O)COc1ccc(Cl)c(-c2nc(N[C@H]3CCN(C4CC4)[C@@H](C)C3)c(C)c(-c3c(C)noc3C)n2)c1.
What is the InChIKey of (2R)-1-[4-chloro-3-[4-[[(2S,4S)-1-cyclopropyl-2-methylpiperidin-4-yl]amino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
The InChIKey is YULASGXCDZJUID-XUEUYAKLSA-N. The full InChI is InChI=1S/C29H39ClN6O3/c1-16-12-20(10-11-36(16)21-6-7-21)32-28-17(2)27(26-18(3)35-39-19(26)4)33-29(34-28)24-13-23(8-9-25(24)30)38-15-22(37)14-31-5/h8-9,13,16,20-22,31,37H,6-7,10-12,14-15H2,1-5H3,(H,32,33,34)/t16-,20-,22+/m0/s1.
What are the key properties of (2R)-1-[4-chloro-3-[4-[[(2S,4S)-1-cyclopropyl-2-methylpiperidin-4-yl]amino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
(2R)-1-[4-chloro-3-[4-[[(2S,4S)-1-cyclopropyl-2-methylpiperidin-4-yl]amino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol has a molecular weight of 555.12 g/mol, XLogP of 4.76, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[4-chloro-3-[4-[[(2S,4S)-1-cyclopropyl-2-methylpiperidin-4-yl]amino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol is sourced from PubChem (CID 118883890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).