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

C28H37ClN6O4 — CID 118883654

IUPAC1-[4-chloro-3-[4-[[(3S)-4-cyclopropylmorpholin-3-yl]methylamino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
SMILESCNCC(O)COc1ccc(Cl)c(-c2nc(NC[C@H]3COCCN3C3CC3)c(C)c(-c3c(C)noc3C)n2)c1
InChIInChI=1S/C28H37ClN6O4/c1-16-26(25-17(2)34-39-18(25)3)32-28(23-11-22(7-8-24(23)29)38-15-21(36)13-30-4)33-27(16)31-12-20-14-37-10-9-35(20)19-5-6-19/h7-8,11,19-21,30,36H,5-6,9-10,12-15H2,1-4H3,(H,31,32,33)/t20-,21?/m0/s1
InChIKeyWAODHIYPRJVKHT-BGERDNNASA-N
MW557.10 g/mol
LogP3.61
Rot. Bonds11

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

1-[4-chloro-3-[4-[[(3S)-4-cyclopropylmorpholin-3-yl]methylamino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol (PubChem CID 118883654) has the molecular formula C28H37ClN6O4 and a molecular weight of 557.10 g/mol. Its IUPAC name is 1-[4-chloro-3-[4-[[(3S)-4-cyclopropylmorpholin-3-yl]methylamino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol.

Molecular Properties

Compound Name1-[4-chloro-3-[4-[[(3S)-4-cyclopropylmorpholin-3-yl]methylamino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
PubChem CID118883654
Molecular FormulaC28H37ClN6O4
Molecular Weight557.10 g/mol
Exact Mass556.26
IUPAC Name1-[4-chloro-3-[4-[[(3S)-4-cyclopropylmorpholin-3-yl]methylamino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
SMILESCNCC(O)COc1ccc(Cl)c(-c2nc(NC[C@H]3COCCN3C3CC3)c(C)c(-c3c(C)noc3C)n2)c1
InChIInChI=1S/C28H37ClN6O4/c1-16-26(25-17(2)34-39-18(25)3)32-28(23-11-22(7-8-24(23)29)38-15-21(36)13-30-4)33-27(16)31-12-20-14-37-10-9-35(20)19-5-6-19/h7-8,11,19-21,30,36H,5-6,9-10,12-15H2,1-4H3,(H,31,32,33)/t20-,21?/m0/s1
InChIKeyWAODHIYPRJVKHT-BGERDNNASA-N
XLogP3.61
TPSA117.80 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.10
LogP ≤ 53.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-3-[4-[[(3S)-4-cyclopropylmorpholin-3-yl]methylamino]-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-[[(3S)-4-cyclopropylmorpholin-3-yl]methylamino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol (CID 118883654) is 1-[4-chloro-3-[4-[[(3S)-4-cyclopropylmorpholin-3-yl]methylamino]-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-[[(3S)-4-cyclopropylmorpholin-3-yl]methylamino]-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-[[(3S)-4-cyclopropylmorpholin-3-yl]methylamino]-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(NC[C@H]3COCCN3C3CC3)c(C)c(-c3c(C)noc3C)n2)c1.
What is the InChIKey of 1-[4-chloro-3-[4-[[(3S)-4-cyclopropylmorpholin-3-yl]methylamino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
The InChIKey is WAODHIYPRJVKHT-BGERDNNASA-N. The full InChI is InChI=1S/C28H37ClN6O4/c1-16-26(25-17(2)34-39-18(25)3)32-28(23-11-22(7-8-24(23)29)38-15-21(36)13-30-4)33-27(16)31-12-20-14-37-10-9-35(20)19-5-6-19/h7-8,11,19-21,30,36H,5-6,9-10,12-15H2,1-4H3,(H,31,32,33)/t20-,21?/m0/s1.
What are the key properties of 1-[4-chloro-3-[4-[[(3S)-4-cyclopropylmorpholin-3-yl]methylamino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
1-[4-chloro-3-[4-[[(3S)-4-cyclopropylmorpholin-3-yl]methylamino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol has a molecular weight of 557.10 g/mol, XLogP of 3.61, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-3-[4-[[(3S)-4-cyclopropylmorpholin-3-yl]methylamino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol is sourced from PubChem (CID 118883654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).