1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[(2-methoxypyrimidin-5-yl)-methylamino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol

C25H29N7O4 — CID 118881053

IUPAC1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[(2-methoxypyrimidin-5-yl)-methylamino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
SMILESCNCC(O)COc1cccc(-c2nc(-c3c(C)noc3C)cc(N(C)c3cnc(OC)nc3)n2)c1
InChIInChI=1S/C25H29N7O4/c1-15-23(16(2)36-31-15)21-10-22(32(4)18-11-27-25(34-5)28-12-18)30-24(29-21)17-7-6-8-20(9-17)35-14-19(33)13-26-3/h6-12,19,26,33H,13-14H2,1-5H3
InChIKeyAQJFBXSWUQGVIZ-UHFFFAOYSA-N
MW491.55 g/mol
LogP2.94
Rot. Bonds10

About 1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[(2-methoxypyrimidin-5-yl)-methylamino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol

1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[(2-methoxypyrimidin-5-yl)-methylamino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol (PubChem CID 118881053) has the molecular formula C25H29N7O4 and a molecular weight of 491.55 g/mol. Its IUPAC name is 1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[(2-methoxypyrimidin-5-yl)-methylamino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol.

Molecular Properties

Compound Name1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[(2-methoxypyrimidin-5-yl)-methylamino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
PubChem CID118881053
Molecular FormulaC25H29N7O4
Molecular Weight491.55 g/mol
Exact Mass491.23
IUPAC Name1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[(2-methoxypyrimidin-5-yl)-methylamino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
SMILESCNCC(O)COc1cccc(-c2nc(-c3c(C)noc3C)cc(N(C)c3cnc(OC)nc3)n2)c1
InChIInChI=1S/C25H29N7O4/c1-15-23(16(2)36-31-15)21-10-22(32(4)18-11-27-25(34-5)28-12-18)30-24(29-21)17-7-6-8-20(9-17)35-14-19(33)13-26-3/h6-12,19,26,33H,13-14H2,1-5H3
InChIKeyAQJFBXSWUQGVIZ-UHFFFAOYSA-N
XLogP2.94
TPSA131.55 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.55
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

Analyze 1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[(2-methoxypyrimidin-5-yl)-methylamino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol with MolForge

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Related Compounds

7-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[2-(4-methoxyphenyl)ethyl]-N-(2-morpholin-4-ylethyl)imidazo[1,2-a]pyridin-3-amine
CID 146589040
2-[4-[6-bromo-7-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazin-1-yl]-1H-imidazo[4,5-b]pyridin-2-yl]phenoxy]ethanol
CID 25153621
N-(1-hydroxy-2-methylpropan-2-yl)-6-[(5-methyl-3-pyrimidin-4-yl-1,2-oxazol-4-yl)methoxy]pyridine-3-carboxamide
CID 42630418
N-(2-Hydroxy-ethyl)-6-(5-methyl-3-pyrimidin-4-yl-isoxazol-4-ylmethoxy)-nicotinamide
CID 68442061
US10633389, Example 157-3
CID 90425481
US10633389, Example 247-3
CID 90425554
US10633389, Example 214-1a
CID 90425984
US10633389, Example 204-3
CID 90426587
US10633389, Example 114-3
CID 90427188
US10633389, Example 258-3
CID 90453854
US10633389, Example 44-3
CID 90453966
US10633389, Example 143-1a
CID 90454043

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[(2-methoxypyrimidin-5-yl)-methylamino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
The IUPAC name of 1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[(2-methoxypyrimidin-5-yl)-methylamino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol (CID 118881053) is 1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[(2-methoxypyrimidin-5-yl)-methylamino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol.
What is the SMILES notation for 1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[(2-methoxypyrimidin-5-yl)-methylamino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
The canonical SMILES for 1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[(2-methoxypyrimidin-5-yl)-methylamino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol is CNCC(O)COc1cccc(-c2nc(-c3c(C)noc3C)cc(N(C)c3cnc(OC)nc3)n2)c1.
What is the InChIKey of 1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[(2-methoxypyrimidin-5-yl)-methylamino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
The InChIKey is AQJFBXSWUQGVIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N7O4/c1-15-23(16(2)36-31-15)21-10-22(32(4)18-11-27-25(34-5)28-12-18)30-24(29-21)17-7-6-8-20(9-17)35-14-19(33)13-26-3/h6-12,19,26,33H,13-14H2,1-5H3.
What are the key properties of 1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[(2-methoxypyrimidin-5-yl)-methylamino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[(2-methoxypyrimidin-5-yl)-methylamino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol has a molecular weight of 491.55 g/mol, XLogP of 2.94, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[(2-methoxypyrimidin-5-yl)-methylamino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol is sourced from PubChem (CID 118881053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).