1-(methylamino)-3-[3-[4-(oxan-4-ylamino)-6-pyrimidin-5-ylpyrimidin-2-yl]phenoxy]propan-2-ol

C23H28N6O3 — CID 118881347

IUPAC1-(methylamino)-3-[3-[4-(oxan-4-ylamino)-6-pyrimidin-5-ylpyrimidin-2-yl]phenoxy]propan-2-ol
SMILESCNCC(O)COc1cccc(-c2nc(NC3CCOCC3)cc(-c3cncnc3)n2)c1
InChIInChI=1S/C23H28N6O3/c1-24-13-19(30)14-32-20-4-2-3-16(9-20)23-28-21(17-11-25-15-26-12-17)10-22(29-23)27-18-5-7-31-8-6-18/h2-4,9-12,15,18-19,24,30H,5-8,13-14H2,1H3,(H,27,28,29)
InChIKeyRIKFFJFURQJNMH-UHFFFAOYSA-N
MW436.52 g/mol
LogP2.15
Rot. Bonds9

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

1-(methylamino)-3-[3-[4-(oxan-4-ylamino)-6-pyrimidin-5-ylpyrimidin-2-yl]phenoxy]propan-2-ol (PubChem CID 118881347) has the molecular formula C23H28N6O3 and a molecular weight of 436.52 g/mol. Its IUPAC name is 1-(methylamino)-3-[3-[4-(oxan-4-ylamino)-6-pyrimidin-5-ylpyrimidin-2-yl]phenoxy]propan-2-ol.

Molecular Properties

Compound Name1-(methylamino)-3-[3-[4-(oxan-4-ylamino)-6-pyrimidin-5-ylpyrimidin-2-yl]phenoxy]propan-2-ol
PubChem CID118881347
Molecular FormulaC23H28N6O3
Molecular Weight436.52 g/mol
Exact Mass436.22
IUPAC Name1-(methylamino)-3-[3-[4-(oxan-4-ylamino)-6-pyrimidin-5-ylpyrimidin-2-yl]phenoxy]propan-2-ol
SMILESCNCC(O)COc1cccc(-c2nc(NC3CCOCC3)cc(-c3cncnc3)n2)c1
InChIInChI=1S/C23H28N6O3/c1-24-13-19(30)14-32-20-4-2-3-16(9-20)23-28-21(17-11-25-15-26-12-17)10-22(29-23)27-18-5-7-31-8-6-18/h2-4,9-12,15,18-19,24,30H,5-8,13-14H2,1H3,(H,27,28,29)
InChIKeyRIKFFJFURQJNMH-UHFFFAOYSA-N
XLogP2.15
TPSA114.31 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.52
LogP ≤ 52.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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

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Related Compounds

Lexibulin
CID 11351021
Zotiraciclib
CID 16739650
2,4-Bis anilino pyrimidine deriv. 12
CID 6538995
(2R)-1-(dimethylamino)-3-{4-[(6-{[2-fluoro-5-(trifluoromethyl)phenyl]amino}pyrimidin-4-yl)amino]phenoxy}propan-2-ol
CID 448994
4-N-[2-(4-fluorophenoxy)ethyl]-2-N-(1-phenylethyl)pyrimidine-2,4-diamine
CID 44393134
1-[2-Hydroxy-1-(3-methoxyphenyl)ethyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one
CID 71728186
2,4-Bis anilino pyrimidine deriv. 2
CID 6538986
2,4-Bis anilino pyrimidine deriv. 14
CID 6538997
2,4-Bis anilino pyrimidine deriv. 20
CID 6539003
2,4-Bis anilino pyrimidine deriv. 21
CID 6539004
4-N-{4-[3-(dimethylamino)-2-hydroxypropoxy]phenyl}-6-N-[2-fluoro-5-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine
CID 4469813
4-N-[(3-methoxyphenyl)methyl]pyrido[4,3-d]pyrimidine-4,7-diamine
CID 5328088

Frequently Asked Questions

What is the IUPAC name of 1-(methylamino)-3-[3-[4-(oxan-4-ylamino)-6-pyrimidin-5-ylpyrimidin-2-yl]phenoxy]propan-2-ol?
The IUPAC name of 1-(methylamino)-3-[3-[4-(oxan-4-ylamino)-6-pyrimidin-5-ylpyrimidin-2-yl]phenoxy]propan-2-ol (CID 118881347) is 1-(methylamino)-3-[3-[4-(oxan-4-ylamino)-6-pyrimidin-5-ylpyrimidin-2-yl]phenoxy]propan-2-ol.
What is the SMILES notation for 1-(methylamino)-3-[3-[4-(oxan-4-ylamino)-6-pyrimidin-5-ylpyrimidin-2-yl]phenoxy]propan-2-ol?
The canonical SMILES for 1-(methylamino)-3-[3-[4-(oxan-4-ylamino)-6-pyrimidin-5-ylpyrimidin-2-yl]phenoxy]propan-2-ol is CNCC(O)COc1cccc(-c2nc(NC3CCOCC3)cc(-c3cncnc3)n2)c1.
What is the InChIKey of 1-(methylamino)-3-[3-[4-(oxan-4-ylamino)-6-pyrimidin-5-ylpyrimidin-2-yl]phenoxy]propan-2-ol?
The InChIKey is RIKFFJFURQJNMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N6O3/c1-24-13-19(30)14-32-20-4-2-3-16(9-20)23-28-21(17-11-25-15-26-12-17)10-22(29-23)27-18-5-7-31-8-6-18/h2-4,9-12,15,18-19,24,30H,5-8,13-14H2,1H3,(H,27,28,29).
What are the key properties of 1-(methylamino)-3-[3-[4-(oxan-4-ylamino)-6-pyrimidin-5-ylpyrimidin-2-yl]phenoxy]propan-2-ol?
1-(methylamino)-3-[3-[4-(oxan-4-ylamino)-6-pyrimidin-5-ylpyrimidin-2-yl]phenoxy]propan-2-ol has a molecular weight of 436.52 g/mol, XLogP of 2.15, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(methylamino)-3-[3-[4-(oxan-4-ylamino)-6-pyrimidin-5-ylpyrimidin-2-yl]phenoxy]propan-2-ol is sourced from PubChem (CID 118881347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).