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

C26H36N6O3 — CID 118881138

IUPAC1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-[(3R)-3-(methylamino)piperidin-1-yl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
SMILESCNCC(O)COc1cccc(-c2nc(-c3c(C)noc3C)c(C)c(N3CCC[C@@H](NC)C3)n2)c1
InChIInChI=1S/C26H36N6O3/c1-16-24(23-17(2)31-35-18(23)3)29-25(30-26(16)32-11-7-9-20(14-32)28-5)19-8-6-10-22(12-19)34-15-21(33)13-27-4/h6,8,10,12,20-21,27-28,33H,7,9,11,13-15H2,1-5H3/t20-,21?/m1/s1
InChIKeyITTYXFMDPZMJGP-VQCQRNETSA-N
MW480.61 g/mol
LogP2.87
Rot. Bonds9

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

1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-[(3R)-3-(methylamino)piperidin-1-yl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol (PubChem CID 118881138) has the molecular formula C26H36N6O3 and a molecular weight of 480.61 g/mol. Its IUPAC name is 1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-[(3R)-3-(methylamino)piperidin-1-yl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol.

Molecular Properties

Compound Name1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-[(3R)-3-(methylamino)piperidin-1-yl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
PubChem CID118881138
Molecular FormulaC26H36N6O3
Molecular Weight480.61 g/mol
Exact Mass480.28
IUPAC Name1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-[(3R)-3-(methylamino)piperidin-1-yl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
SMILESCNCC(O)COc1cccc(-c2nc(-c3c(C)noc3C)c(C)c(N3CCC[C@@H](NC)C3)n2)c1
InChIInChI=1S/C26H36N6O3/c1-16-24(23-17(2)31-35-18(23)3)29-25(30-26(16)32-11-7-9-20(14-32)28-5)19-8-6-10-22(12-19)34-15-21(33)13-27-4/h6,8,10,12,20-21,27-28,33H,7,9,11,13-15H2,1-5H3/t20-,21?/m1/s1
InChIKeyITTYXFMDPZMJGP-VQCQRNETSA-N
XLogP2.87
TPSA108.57 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.61
LogP ≤ 52.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-[(3R)-3-(methylamino)piperidin-1-yl]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-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-[(3R)-3-(methylamino)piperidin-1-yl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
The IUPAC name of 1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-[(3R)-3-(methylamino)piperidin-1-yl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol (CID 118881138) is 1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-[(3R)-3-(methylamino)piperidin-1-yl]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)-5-methyl-6-[(3R)-3-(methylamino)piperidin-1-yl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
The canonical SMILES for 1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-[(3R)-3-(methylamino)piperidin-1-yl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol is CNCC(O)COc1cccc(-c2nc(-c3c(C)noc3C)c(C)c(N3CCC[C@@H](NC)C3)n2)c1.
What is the InChIKey of 1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-[(3R)-3-(methylamino)piperidin-1-yl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
The InChIKey is ITTYXFMDPZMJGP-VQCQRNETSA-N. The full InChI is InChI=1S/C26H36N6O3/c1-16-24(23-17(2)31-35-18(23)3)29-25(30-26(16)32-11-7-9-20(14-32)28-5)19-8-6-10-22(12-19)34-15-21(33)13-27-4/h6,8,10,12,20-21,27-28,33H,7,9,11,13-15H2,1-5H3/t20-,21?/m1/s1.
What are the key properties of 1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-[(3R)-3-(methylamino)piperidin-1-yl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-[(3R)-3-(methylamino)piperidin-1-yl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol has a molecular weight of 480.61 g/mol, XLogP of 2.87, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-[(3R)-3-(methylamino)piperidin-1-yl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol is sourced from PubChem (CID 118881138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).