1-[4-chloro-3-[4-[(1-cyclopropyl-4-fluoropyrrolidin-3-yl)amino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol

C27H34ClFN6O3 — CID 123792553

IUPAC1-[4-chloro-3-[4-[(1-cyclopropyl-4-fluoropyrrolidin-3-yl)amino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
SMILESCNCC(O)COc1ccc(Cl)c(-c2nc(NC3CN(C4CC4)CC3F)c(C)c(-c3c(C)noc3C)n2)c1
InChIInChI=1S/C27H34ClFN6O3/c1-14-25(24-15(2)34-38-16(24)3)32-27(20-9-19(7-8-21(20)28)37-13-18(36)10-30-4)33-26(14)31-23-12-35(11-22(23)29)17-5-6-17/h7-9,17-18,22-23,30,36H,5-6,10-13H2,1-4H3,(H,31,32,33)
InChIKeyXICTWDMNTXUTPO-UHFFFAOYSA-N
MW545.06 g/mol
LogP3.93
Rot. Bonds10

About 1-[4-chloro-3-[4-[(1-cyclopropyl-4-fluoropyrrolidin-3-yl)amino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol

1-[4-chloro-3-[4-[(1-cyclopropyl-4-fluoropyrrolidin-3-yl)amino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol (PubChem CID 123792553) has the molecular formula C27H34ClFN6O3 and a molecular weight of 545.06 g/mol. Its IUPAC name is 1-[4-chloro-3-[4-[(1-cyclopropyl-4-fluoropyrrolidin-3-yl)amino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol.

Molecular Properties

Compound Name1-[4-chloro-3-[4-[(1-cyclopropyl-4-fluoropyrrolidin-3-yl)amino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
PubChem CID123792553
Molecular FormulaC27H34ClFN6O3
Molecular Weight545.06 g/mol
Exact Mass544.24
IUPAC Name1-[4-chloro-3-[4-[(1-cyclopropyl-4-fluoropyrrolidin-3-yl)amino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
SMILESCNCC(O)COc1ccc(Cl)c(-c2nc(NC3CN(C4CC4)CC3F)c(C)c(-c3c(C)noc3C)n2)c1
InChIInChI=1S/C27H34ClFN6O3/c1-14-25(24-15(2)34-38-16(24)3)32-27(20-9-19(7-8-21(20)28)37-13-18(36)10-30-4)33-26(14)31-23-12-35(11-22(23)29)17-5-6-17/h7-9,17-18,22-23,30,36H,5-6,10-13H2,1-4H3,(H,31,32,33)
InChIKeyXICTWDMNTXUTPO-UHFFFAOYSA-N
XLogP3.93
TPSA108.57 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.06
LogP ≤ 53.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 1-[4-chloro-3-[4-[(1-cyclopropyl-4-fluoropyrrolidin-3-yl)amino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol with MolForge

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Related Compounds

(2R)-1-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
CID 118974462
(2R)-1-[4-chloro-3-[4-[[(2S,4S)-1-cyclopropyl-2-methylpiperidin-4-yl]amino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
CID 118883890
1-[3-[4-amino-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]-4-chlorophenoxy]-3-(methylamino)propan-2-ol;1-cyclopropylpiperidine
CID 144707825
(2R)-1-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-[[(2R)-oxolan-2-yl]methylamino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
CID 118883728
1-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[[1-[hydroxy(methoxy)methyl]-2-methylpiperidin-4-yl]amino]-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
CID 123740564
1-[4-chloro-3-[4-[[(3S)-4-cyclopropylmorpholin-3-yl]methylamino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
CID 118883654
methyl (2R,4R)-4-[[2-[2-chloro-5-[(2R)-2-hydroxy-3-(methylamino)propoxy]phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-4-yl]amino]-2-methylpiperidine-1-carboxylate
CID 118883989
methyl (2R,4S)-4-[[2-[2-chloro-5-[(2R)-2-hydroxy-3-(methylamino)propoxy]phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-4-yl]amino]-2-methylpiperidine-1-carboxylate
CID 118883706
(2S)-1-[3-[4-[[(3S,4R)-1-cyclopropyl-3-fluoropiperidin-4-yl]methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]-4-fluorophenoxy]-3-(methylamino)propan-2-ol
CID 147384534
ethyl 2-[[[2-[2-chloro-5-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate
CID 123220093
(2R)-1-[4-chloro-3-[5-chloro-4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]methyl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
CID 157256539
1-[4-chloro-3-[4-[2-[(3S)-4-cyclopropylmorpholin-3-yl]ethyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
CID 147685340

Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-3-[4-[(1-cyclopropyl-4-fluoropyrrolidin-3-yl)amino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
The IUPAC name of 1-[4-chloro-3-[4-[(1-cyclopropyl-4-fluoropyrrolidin-3-yl)amino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol (CID 123792553) is 1-[4-chloro-3-[4-[(1-cyclopropyl-4-fluoropyrrolidin-3-yl)amino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol.
What is the SMILES notation for 1-[4-chloro-3-[4-[(1-cyclopropyl-4-fluoropyrrolidin-3-yl)amino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
The canonical SMILES for 1-[4-chloro-3-[4-[(1-cyclopropyl-4-fluoropyrrolidin-3-yl)amino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol is CNCC(O)COc1ccc(Cl)c(-c2nc(NC3CN(C4CC4)CC3F)c(C)c(-c3c(C)noc3C)n2)c1.
What is the InChIKey of 1-[4-chloro-3-[4-[(1-cyclopropyl-4-fluoropyrrolidin-3-yl)amino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
The InChIKey is XICTWDMNTXUTPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34ClFN6O3/c1-14-25(24-15(2)34-38-16(24)3)32-27(20-9-19(7-8-21(20)28)37-13-18(36)10-30-4)33-26(14)31-23-12-35(11-22(23)29)17-5-6-17/h7-9,17-18,22-23,30,36H,5-6,10-13H2,1-4H3,(H,31,32,33).
What are the key properties of 1-[4-chloro-3-[4-[(1-cyclopropyl-4-fluoropyrrolidin-3-yl)amino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
1-[4-chloro-3-[4-[(1-cyclopropyl-4-fluoropyrrolidin-3-yl)amino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol has a molecular weight of 545.06 g/mol, XLogP of 3.93, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-3-[4-[(1-cyclopropyl-4-fluoropyrrolidin-3-yl)amino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol is sourced from PubChem (CID 123792553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).