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

C26H35FN6O3 — CID 118881089

IUPAC1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[(3S)-4-(2-fluoroethyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
SMILESCNCC(O)COc1cccc(-c2nc(-c3c(C)noc3C)cc(N3CCN(CCF)[C@@H](C)C3)n2)c1
InChIInChI=1S/C26H35FN6O3/c1-17-15-33(11-10-32(17)9-8-27)24-13-23(25-18(2)31-36-19(25)3)29-26(30-24)20-6-5-7-22(12-20)35-16-21(34)14-28-4/h5-7,12-13,17,21,28,34H,8-11,14-16H2,1-4H3/t17-,21?/m0/s1
InChIKeyJKQNMUGOIHMKSN-PBVYKCSPSA-N
MW498.60 g/mol
LogP2.85
Rot. Bonds10

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

1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[(3S)-4-(2-fluoroethyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol (PubChem CID 118881089) has the molecular formula C26H35FN6O3 and a molecular weight of 498.60 g/mol. Its IUPAC name is 1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[(3S)-4-(2-fluoroethyl)-3-methylpiperazin-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)-6-[(3S)-4-(2-fluoroethyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
PubChem CID118881089
Molecular FormulaC26H35FN6O3
Molecular Weight498.60 g/mol
Exact Mass498.28
IUPAC Name1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[(3S)-4-(2-fluoroethyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
SMILESCNCC(O)COc1cccc(-c2nc(-c3c(C)noc3C)cc(N3CCN(CCF)[C@@H](C)C3)n2)c1
InChIInChI=1S/C26H35FN6O3/c1-17-15-33(11-10-32(17)9-8-27)24-13-23(25-18(2)31-36-19(25)3)29-26(30-24)20-6-5-7-22(12-20)35-16-21(34)14-28-4/h5-7,12-13,17,21,28,34H,8-11,14-16H2,1-4H3/t17-,21?/m0/s1
InChIKeyJKQNMUGOIHMKSN-PBVYKCSPSA-N
XLogP2.85
TPSA99.78 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.60
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[(3S)-4-(2-fluoroethyl)-3-methylpiperazin-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)-6-[(3S)-4-(2-fluoroethyl)-3-methylpiperazin-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)-6-[(3S)-4-(2-fluoroethyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol (CID 118881089) is 1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[(3S)-4-(2-fluoroethyl)-3-methylpiperazin-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)-6-[(3S)-4-(2-fluoroethyl)-3-methylpiperazin-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)-6-[(3S)-4-(2-fluoroethyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol is CNCC(O)COc1cccc(-c2nc(-c3c(C)noc3C)cc(N3CCN(CCF)[C@@H](C)C3)n2)c1.
What is the InChIKey of 1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[(3S)-4-(2-fluoroethyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
The InChIKey is JKQNMUGOIHMKSN-PBVYKCSPSA-N. The full InChI is InChI=1S/C26H35FN6O3/c1-17-15-33(11-10-32(17)9-8-27)24-13-23(25-18(2)31-36-19(25)3)29-26(30-24)20-6-5-7-22(12-20)35-16-21(34)14-28-4/h5-7,12-13,17,21,28,34H,8-11,14-16H2,1-4H3/t17-,21?/m0/s1.
What are the key properties of 1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[(3S)-4-(2-fluoroethyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[(3S)-4-(2-fluoroethyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol has a molecular weight of 498.60 g/mol, XLogP of 2.85, 10 rotatable bonds, 2 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)-6-[(3S)-4-(2-fluoroethyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol is sourced from PubChem (CID 118881089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).