1-[3-chloro-5-[5-cyclopropyl-4-[methyl(oxan-4-yl)amino]-6-pyridin-4-ylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol

C28H34ClN5O3 — CID 118881284

IUPAC1-[3-chloro-5-[5-cyclopropyl-4-[methyl(oxan-4-yl)amino]-6-pyridin-4-ylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
SMILESCNCC(O)COc1cc(Cl)cc(-c2nc(-c3ccncc3)c(C3CC3)c(N(C)C3CCOCC3)n2)c1
InChIInChI=1S/C28H34ClN5O3/c1-30-16-23(35)17-37-24-14-20(13-21(29)15-24)27-32-26(19-5-9-31-10-6-19)25(18-3-4-18)28(33-27)34(2)22-7-11-36-12-8-22/h5-6,9-10,13-15,18,22-23,30,35H,3-4,7-8,11-12,16-17H2,1-2H3
InChIKeyJPGBZGRJJKZUIO-UHFFFAOYSA-N
MW524.07 g/mol
LogP4.31
Rot. Bonds10

About 1-[3-chloro-5-[5-cyclopropyl-4-[methyl(oxan-4-yl)amino]-6-pyridin-4-ylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol

1-[3-chloro-5-[5-cyclopropyl-4-[methyl(oxan-4-yl)amino]-6-pyridin-4-ylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol (PubChem CID 118881284) has the molecular formula C28H34ClN5O3 and a molecular weight of 524.07 g/mol. Its IUPAC name is 1-[3-chloro-5-[5-cyclopropyl-4-[methyl(oxan-4-yl)amino]-6-pyridin-4-ylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol.

Molecular Properties

Compound Name1-[3-chloro-5-[5-cyclopropyl-4-[methyl(oxan-4-yl)amino]-6-pyridin-4-ylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
PubChem CID118881284
Molecular FormulaC28H34ClN5O3
Molecular Weight524.07 g/mol
Exact Mass523.24
IUPAC Name1-[3-chloro-5-[5-cyclopropyl-4-[methyl(oxan-4-yl)amino]-6-pyridin-4-ylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
SMILESCNCC(O)COc1cc(Cl)cc(-c2nc(-c3ccncc3)c(C3CC3)c(N(C)C3CCOCC3)n2)c1
InChIInChI=1S/C28H34ClN5O3/c1-30-16-23(35)17-37-24-14-20(13-21(29)15-24)27-32-26(19-5-9-31-10-6-19)25(18-3-4-18)28(33-27)34(2)22-7-11-36-12-8-22/h5-6,9-10,13-15,18,22-23,30,35H,3-4,7-8,11-12,16-17H2,1-2H3
InChIKeyJPGBZGRJJKZUIO-UHFFFAOYSA-N
XLogP4.31
TPSA92.63 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.07
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-5-[5-cyclopropyl-4-[methyl(oxan-4-yl)amino]-6-pyridin-4-ylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
The IUPAC name of 1-[3-chloro-5-[5-cyclopropyl-4-[methyl(oxan-4-yl)amino]-6-pyridin-4-ylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol (CID 118881284) is 1-[3-chloro-5-[5-cyclopropyl-4-[methyl(oxan-4-yl)amino]-6-pyridin-4-ylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol.
What is the SMILES notation for 1-[3-chloro-5-[5-cyclopropyl-4-[methyl(oxan-4-yl)amino]-6-pyridin-4-ylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
The canonical SMILES for 1-[3-chloro-5-[5-cyclopropyl-4-[methyl(oxan-4-yl)amino]-6-pyridin-4-ylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol is CNCC(O)COc1cc(Cl)cc(-c2nc(-c3ccncc3)c(C3CC3)c(N(C)C3CCOCC3)n2)c1.
What is the InChIKey of 1-[3-chloro-5-[5-cyclopropyl-4-[methyl(oxan-4-yl)amino]-6-pyridin-4-ylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
The InChIKey is JPGBZGRJJKZUIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34ClN5O3/c1-30-16-23(35)17-37-24-14-20(13-21(29)15-24)27-32-26(19-5-9-31-10-6-19)25(18-3-4-18)28(33-27)34(2)22-7-11-36-12-8-22/h5-6,9-10,13-15,18,22-23,30,35H,3-4,7-8,11-12,16-17H2,1-2H3.
What are the key properties of 1-[3-chloro-5-[5-cyclopropyl-4-[methyl(oxan-4-yl)amino]-6-pyridin-4-ylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
1-[3-chloro-5-[5-cyclopropyl-4-[methyl(oxan-4-yl)amino]-6-pyridin-4-ylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol has a molecular weight of 524.07 g/mol, XLogP of 4.31, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-chloro-5-[5-cyclopropyl-4-[methyl(oxan-4-yl)amino]-6-pyridin-4-ylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol is sourced from PubChem (CID 118881284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).