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

C25H31F2N5O4 — CID 90425984

IUPAC1-[3-[5-(difluoromethyl)-4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-(oxan-4-ylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
SMILESCNCC(O)COc1cccc(-c2nc(NC3CCOCC3)c(C(F)F)c(-c3c(C)noc3C)n2)c1
InChIInChI=1S/C25H31F2N5O4/c1-14-20(15(2)36-32-14)22-21(23(26)27)25(29-17-7-9-34-10-8-17)31-24(30-22)16-5-4-6-19(11-16)35-13-18(33)12-28-3/h4-6,11,17-18,23,28,33H,7-10,12-13H2,1-3H3,(H,29,30,31)
InChIKeyWZRXYUOLNGUJEP-UHFFFAOYSA-N
MW503.55 g/mol
LogP3.90
Rot. Bonds10

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

1-[3-[5-(difluoromethyl)-4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-(oxan-4-ylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol (PubChem CID 90425984) has the molecular formula C25H31F2N5O4 and a molecular weight of 503.55 g/mol. Its IUPAC name is 1-[3-[5-(difluoromethyl)-4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-(oxan-4-ylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol.

Molecular Properties

Compound Name1-[3-[5-(difluoromethyl)-4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-(oxan-4-ylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
PubChem CID90425984
Molecular FormulaC25H31F2N5O4
Molecular Weight503.55 g/mol
Exact Mass503.23
IUPAC Name1-[3-[5-(difluoromethyl)-4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-(oxan-4-ylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
SMILESCNCC(O)COc1cccc(-c2nc(NC3CCOCC3)c(C(F)F)c(-c3c(C)noc3C)n2)c1
InChIInChI=1S/C25H31F2N5O4/c1-14-20(15(2)36-32-14)22-21(23(26)27)25(29-17-7-9-34-10-8-17)31-24(30-22)16-5-4-6-19(11-16)35-13-18(33)12-28-3/h4-6,11,17-18,23,28,33H,7-10,12-13H2,1-3H3,(H,29,30,31)
InChIKeyWZRXYUOLNGUJEP-UHFFFAOYSA-N
XLogP3.90
TPSA114.56 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.55
LogP ≤ 53.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[5-(difluoromethyl)-4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-(oxan-4-ylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
The IUPAC name of 1-[3-[5-(difluoromethyl)-4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-(oxan-4-ylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol (CID 90425984) is 1-[3-[5-(difluoromethyl)-4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-(oxan-4-ylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol.
What is the SMILES notation for 1-[3-[5-(difluoromethyl)-4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-(oxan-4-ylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
The canonical SMILES for 1-[3-[5-(difluoromethyl)-4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-(oxan-4-ylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol is CNCC(O)COc1cccc(-c2nc(NC3CCOCC3)c(C(F)F)c(-c3c(C)noc3C)n2)c1.
What is the InChIKey of 1-[3-[5-(difluoromethyl)-4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-(oxan-4-ylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
The InChIKey is WZRXYUOLNGUJEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31F2N5O4/c1-14-20(15(2)36-32-14)22-21(23(26)27)25(29-17-7-9-34-10-8-17)31-24(30-22)16-5-4-6-19(11-16)35-13-18(33)12-28-3/h4-6,11,17-18,23,28,33H,7-10,12-13H2,1-3H3,(H,29,30,31).
What are the key properties of 1-[3-[5-(difluoromethyl)-4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-(oxan-4-ylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
1-[3-[5-(difluoromethyl)-4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-(oxan-4-ylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol has a molecular weight of 503.55 g/mol, XLogP of 3.90, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[5-(difluoromethyl)-4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-(oxan-4-ylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol is sourced from PubChem (CID 90425984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).