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

C24H34N4O3 — CID 85471766

IUPAC1-(methylamino)-3-[3-[4-(1-methylcyclopropyl)-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]propan-2-ol
SMILESCNCC(O)COc1cccc(-c2nc(N(C)C3CCOCC3)cc(C3(C)CC3)n2)c1
InChIInChI=1S/C24H34N4O3/c1-24(9-10-24)21-14-22(28(3)18-7-11-30-12-8-18)27-23(26-21)17-5-4-6-20(13-17)31-16-19(29)15-25-2/h4-6,13-14,18-19,25,29H,7-12,15-16H2,1-3H3
InChIKeyFIBPSHJRDDSYTM-UHFFFAOYSA-N
MW426.56 g/mol
LogP2.77
Rot. Bonds9

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

1-(methylamino)-3-[3-[4-(1-methylcyclopropyl)-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]propan-2-ol (PubChem CID 85471766) has the molecular formula C24H34N4O3 and a molecular weight of 426.56 g/mol. Its IUPAC name is 1-(methylamino)-3-[3-[4-(1-methylcyclopropyl)-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]propan-2-ol.

Molecular Properties

Compound Name1-(methylamino)-3-[3-[4-(1-methylcyclopropyl)-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]propan-2-ol
PubChem CID85471766
Molecular FormulaC24H34N4O3
Molecular Weight426.56 g/mol
Exact Mass426.26
IUPAC Name1-(methylamino)-3-[3-[4-(1-methylcyclopropyl)-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]propan-2-ol
SMILESCNCC(O)COc1cccc(-c2nc(N(C)C3CCOCC3)cc(C3(C)CC3)n2)c1
InChIInChI=1S/C24H34N4O3/c1-24(9-10-24)21-14-22(28(3)18-7-11-30-12-8-18)27-23(26-21)17-5-4-6-20(13-17)31-16-19(29)15-25-2/h4-6,13-14,18-19,25,29H,7-12,15-16H2,1-3H3
InChIKeyFIBPSHJRDDSYTM-UHFFFAOYSA-N
XLogP2.77
TPSA79.74 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.56
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(methylamino)-3-[3-[4-(1-methylcyclopropyl)-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]propan-2-ol?
The IUPAC name of 1-(methylamino)-3-[3-[4-(1-methylcyclopropyl)-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]propan-2-ol (CID 85471766) is 1-(methylamino)-3-[3-[4-(1-methylcyclopropyl)-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]propan-2-ol.
What is the SMILES notation for 1-(methylamino)-3-[3-[4-(1-methylcyclopropyl)-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]propan-2-ol?
The canonical SMILES for 1-(methylamino)-3-[3-[4-(1-methylcyclopropyl)-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]propan-2-ol is CNCC(O)COc1cccc(-c2nc(N(C)C3CCOCC3)cc(C3(C)CC3)n2)c1.
What is the InChIKey of 1-(methylamino)-3-[3-[4-(1-methylcyclopropyl)-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]propan-2-ol?
The InChIKey is FIBPSHJRDDSYTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N4O3/c1-24(9-10-24)21-14-22(28(3)18-7-11-30-12-8-18)27-23(26-21)17-5-4-6-20(13-17)31-16-19(29)15-25-2/h4-6,13-14,18-19,25,29H,7-12,15-16H2,1-3H3.
What are the key properties of 1-(methylamino)-3-[3-[4-(1-methylcyclopropyl)-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]propan-2-ol?
1-(methylamino)-3-[3-[4-(1-methylcyclopropyl)-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]propan-2-ol has a molecular weight of 426.56 g/mol, XLogP of 2.77, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(methylamino)-3-[3-[4-(1-methylcyclopropyl)-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]propan-2-ol is sourced from PubChem (CID 85471766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).