1-[3-[4-cyclopropyl-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol

C23H32N4O3 — CID 85471637

IUPAC1-[3-[4-cyclopropyl-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
SMILESCNCC(O)COc1cccc(-c2nc(C3CC3)cc(N(C)C3CCOCC3)n2)c1
InChIInChI=1S/C23H32N4O3/c1-24-14-19(28)15-30-20-5-3-4-17(12-20)23-25-21(16-6-7-16)13-22(26-23)27(2)18-8-10-29-11-9-18/h3-5,12-13,16,18-19,24,28H,6-11,14-15H2,1-2H3
InChIKeyNODWDCGOSXWFHS-UHFFFAOYSA-N
MW412.53 g/mol
LogP2.60
Rot. Bonds9

About 1-[3-[4-cyclopropyl-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol

1-[3-[4-cyclopropyl-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol (PubChem CID 85471637) has the molecular formula C23H32N4O3 and a molecular weight of 412.53 g/mol. Its IUPAC name is 1-[3-[4-cyclopropyl-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol.

Molecular Properties

Compound Name1-[3-[4-cyclopropyl-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
PubChem CID85471637
Molecular FormulaC23H32N4O3
Molecular Weight412.53 g/mol
Exact Mass412.25
IUPAC Name1-[3-[4-cyclopropyl-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
SMILESCNCC(O)COc1cccc(-c2nc(C3CC3)cc(N(C)C3CCOCC3)n2)c1
InChIInChI=1S/C23H32N4O3/c1-24-14-19(28)15-30-20-5-3-4-17(12-20)23-25-21(16-6-7-16)13-22(26-23)27(2)18-8-10-29-11-9-18/h3-5,12-13,16,18-19,24,28H,6-11,14-15H2,1-2H3
InChIKeyNODWDCGOSXWFHS-UHFFFAOYSA-N
XLogP2.60
TPSA79.74 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.53
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-[3-[4-cyclopropyl-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol with MolForge

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Related Compounds

methanamine;1-(methylamino)-3-[3-[4-[methyl(oxan-4-yl)amino]-6-morpholin-4-ylpyrimidin-2-yl]phenoxy]propan-2-ol
CID 145047409
1-(methylamino)-3-[3-[4-[methyl(oxan-4-yl)amino]-6-([1,2,4]triazolo[1,5-a]pyrimidin-6-yl)pyrimidin-2-yl]phenoxy]propan-2-ol
CID 118881249
1-[3-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
CID 118881217
methyl 6-[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-[methyl(oxan-4-yl)amino]pyrimidin-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 118881191
1-[3-[4-[4-(2,2-difluoroethyl)-3-methylidenepiperazin-1-yl]-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
CID 144707991
1-(methylamino)-3-[3-[4-[methyl(oxan-4-yl)amino]-6-[(3S)-3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrimidin-2-yl]phenoxy]propan-2-ol
CID 118881297
1-(ethylamino)-3-[3-[4-[methyl(oxan-4-yl)amino]-6-pyrimidin-5-ylpyrimidin-2-yl]phenoxy]propan-2-ol;methanamine;1-(methylamino)-3-[3-[4-[methyl(oxan-4-yl)amino]-6-morpholin-4-ylpyrimidin-2-yl]phenoxy]propan-2-ol
CID 145048005
1-[3-[4-[cyclopropyl-[(3R)-oxolan-3-yl]amino]-6-morpholin-4-ylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
CID 118881180
1-[3-[4-[(Z)-2,3-dimethyl-1-sulfanylbut-1-enyl]-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(ethylamino)propan-2-ol
CID 144708203
1-[3-chloro-5-[4-cyclopropyl-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-cyclopropyl-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]-5-methoxyphenoxy]-3-(methylamino)propan-2-ol;1-(methylamino)-3-[3-[5-methyl-4-[[(3S)-oxolan-3-yl]amino]-6-piperidin-1-ylpyrimidin-2-yl]phenoxy]propan-2-ol;1-(methylamino)-3-[3-[4-(oxan-4-ylamino)-6-piperidin-1-ylpyrimidin-2-yl]phenoxy]propan-2-ol
CID 159885299
2-[3-chloro-5-[2-hydroxy-3-(methylamino)propoxy]phenyl]-N,N-dimethyl-6-[methyl(oxan-4-yl)amino]pyrimidine-4-carboxamide
CID 118881275
1-[3-[4-tert-butyl-5-methyl-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[6-[cyclohexyl(methyl)amino]-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]ethanone;1-[4-[6-[cyclohexyl(methyl)amino]-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]piperidin-1-yl]ethanone;1-[3-[4-[cyclohexyl(methyl)amino]-6-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
CID 161472463

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-cyclopropyl-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
The IUPAC name of 1-[3-[4-cyclopropyl-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol (CID 85471637) is 1-[3-[4-cyclopropyl-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol.
What is the SMILES notation for 1-[3-[4-cyclopropyl-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
The canonical SMILES for 1-[3-[4-cyclopropyl-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol is CNCC(O)COc1cccc(-c2nc(C3CC3)cc(N(C)C3CCOCC3)n2)c1.
What is the InChIKey of 1-[3-[4-cyclopropyl-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
The InChIKey is NODWDCGOSXWFHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O3/c1-24-14-19(28)15-30-20-5-3-4-17(12-20)23-25-21(16-6-7-16)13-22(26-23)27(2)18-8-10-29-11-9-18/h3-5,12-13,16,18-19,24,28H,6-11,14-15H2,1-2H3.
What are the key properties of 1-[3-[4-cyclopropyl-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
1-[3-[4-cyclopropyl-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol has a molecular weight of 412.53 g/mol, XLogP of 2.60, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-cyclopropyl-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol is sourced from PubChem (CID 85471637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).