1-[4-chloro-3-[4-[2-[(3S)-4-cyclopropylmorpholin-3-yl]ethyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol

C29H38ClN5O4 — CID 147685340

About 1-[4-chloro-3-[4-[2-[(3S)-4-cyclopropylmorpholin-3-yl]ethyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol

1-[4-chloro-3-[4-[2-[(3S)-4-cyclopropylmorpholin-3-yl]ethyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol (PubChem CID 147685340) has the molecular formula C29H38ClN5O4 and a molecular weight of 556.11 g/mol. Its IUPAC name is 1-[4-chloro-3-[4-[2-[(3S)-4-cyclopropylmorpholin-3-yl]ethyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol.

Molecular Properties

• Compound Name: 1-[4-chloro-3-[4-[2-[(3S)-4-cyclopropylmorpholin-3-yl]ethyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
• PubChem CID: 147685340
• Molecular Formula: C29H38ClN5O4
• Molecular Weight: 556.11 g/mol
• Exact Mass: 555.26
• IUPAC Name: 1-[4-chloro-3-[4-[2-[(3S)-4-cyclopropylmorpholin-3-yl]ethyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
• SMILES: CNCC(O)COc1ccc(Cl)c(-c2nc(CC[C@H]3COCCN3C3CC3)c(C)c(-c3c(C)noc3C)n2)c1
• InChI: InChI=1S/C29H38ClN5O4/c1-17-26(10-7-21-15-37-12-11-35(21)20-5-6-20)32-29(33-28(17)27-18(2)34-39-19(27)3)24-13-23(8-9-25(24)30)38-16-22(36)14-31-4/h8-9,13,20-22,31,36H,5-7,10-12,14-16H2,1-4H3/t21-,22?/m0/s1
• InChIKey: GPXIQMWBIZEVTB-HMTLIYDFSA-N
• XLogP: 4.13
• TPSA: 105.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.11
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-3-[4-[2-[(3S)-4-cyclopropylmorpholin-3-yl]ethyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?

The IUPAC name of 1-[4-chloro-3-[4-[2-[(3S)-4-cyclopropylmorpholin-3-yl]ethyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol (CID 147685340) is 1-[4-chloro-3-[4-[2-[(3S)-4-cyclopropylmorpholin-3-yl]ethyl]-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 1-[4-chloro-3-[4-[2-[(3S)-4-cyclopropylmorpholin-3-yl]ethyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?

The canonical SMILES for 1-[4-chloro-3-[4-[2-[(3S)-4-cyclopropylmorpholin-3-yl]ethyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol is CNCC(O)COc1ccc(Cl)c(-c2nc(CC[C@H]3COCCN3C3CC3)c(C)c(-c3c(C)noc3C)n2)c1.

What is the InChIKey of 1-[4-chloro-3-[4-[2-[(3S)-4-cyclopropylmorpholin-3-yl]ethyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?

The InChIKey is GPXIQMWBIZEVTB-HMTLIYDFSA-N. The full InChI is InChI=1S/C29H38ClN5O4/c1-17-26(10-7-21-15-37-12-11-35(21)20-5-6-20)32-29(33-28(17)27-18(2)34-39-19(27)3)24-13-23(8-9-25(24)30)38-16-22(36)14-31-4/h8-9,13,20-22,31,36H,5-7,10-12,14-16H2,1-4H3/t21-,22?/m0/s1.

What are the key properties of 1-[4-chloro-3-[4-[2-[(3S)-4-cyclopropylmorpholin-3-yl]ethyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?

1-[4-chloro-3-[4-[2-[(3S)-4-cyclopropylmorpholin-3-yl]ethyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol has a molecular weight of 556.11 g/mol, XLogP of 4.13, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-chloro-3-[4-[2-[(3S)-4-cyclopropylmorpholin-3-yl]ethyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol is sourced from PubChem (CID 147685340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).