1-(methylamino)-3-[3-[5-methyl-4-(2-methylpiperazin-1-yl)-6-(oxolan-3-ylamino)pyrimidin-2-yl]phenoxy]propan-2-ol

C24H36N6O3 — CID 123805225

IUPAC1-(methylamino)-3-[3-[5-methyl-4-(2-methylpiperazin-1-yl)-6-(oxolan-3-ylamino)pyrimidin-2-yl]phenoxy]propan-2-ol
SMILESCNCC(O)COc1cccc(-c2nc(NC3CCOC3)c(C)c(N3CCNCC3C)n2)c1
InChIInChI=1S/C24H36N6O3/c1-16-12-26-8-9-30(16)24-17(2)22(27-19-7-10-32-14-19)28-23(29-24)18-5-4-6-21(11-18)33-15-20(31)13-25-3/h4-6,11,16,19-20,25-26,31H,7-10,12-15H2,1-3H3,(H,27,28,29)
InChIKeyJXNXGYZLWMDXPO-UHFFFAOYSA-N
MW456.59 g/mol
LogP1.41
Rot. Bonds9

About 1-(methylamino)-3-[3-[5-methyl-4-(2-methylpiperazin-1-yl)-6-(oxolan-3-ylamino)pyrimidin-2-yl]phenoxy]propan-2-ol

1-(methylamino)-3-[3-[5-methyl-4-(2-methylpiperazin-1-yl)-6-(oxolan-3-ylamino)pyrimidin-2-yl]phenoxy]propan-2-ol (PubChem CID 123805225) has the molecular formula C24H36N6O3 and a molecular weight of 456.59 g/mol. Its IUPAC name is 1-(methylamino)-3-[3-[5-methyl-4-(2-methylpiperazin-1-yl)-6-(oxolan-3-ylamino)pyrimidin-2-yl]phenoxy]propan-2-ol.

Molecular Properties

Compound Name1-(methylamino)-3-[3-[5-methyl-4-(2-methylpiperazin-1-yl)-6-(oxolan-3-ylamino)pyrimidin-2-yl]phenoxy]propan-2-ol
PubChem CID123805225
Molecular FormulaC24H36N6O3
Molecular Weight456.59 g/mol
Exact Mass456.28
IUPAC Name1-(methylamino)-3-[3-[5-methyl-4-(2-methylpiperazin-1-yl)-6-(oxolan-3-ylamino)pyrimidin-2-yl]phenoxy]propan-2-ol
SMILESCNCC(O)COc1cccc(-c2nc(NC3CCOC3)c(C)c(N3CCNCC3C)n2)c1
InChIInChI=1S/C24H36N6O3/c1-16-12-26-8-9-30(16)24-17(2)22(27-19-7-10-32-14-19)28-23(29-24)18-5-4-6-21(11-18)33-15-20(31)13-25-3/h4-6,11,16,19-20,25-26,31H,7-10,12-15H2,1-3H3,(H,27,28,29)
InChIKeyJXNXGYZLWMDXPO-UHFFFAOYSA-N
XLogP1.41
TPSA103.80 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.59
LogP ≤ 51.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-(methylamino)-3-[3-[5-methyl-4-(2-methylpiperazin-1-yl)-6-(oxolan-3-ylamino)pyrimidin-2-yl]phenoxy]propan-2-ol?
The IUPAC name of 1-(methylamino)-3-[3-[5-methyl-4-(2-methylpiperazin-1-yl)-6-(oxolan-3-ylamino)pyrimidin-2-yl]phenoxy]propan-2-ol (CID 123805225) is 1-(methylamino)-3-[3-[5-methyl-4-(2-methylpiperazin-1-yl)-6-(oxolan-3-ylamino)pyrimidin-2-yl]phenoxy]propan-2-ol.
What is the SMILES notation for 1-(methylamino)-3-[3-[5-methyl-4-(2-methylpiperazin-1-yl)-6-(oxolan-3-ylamino)pyrimidin-2-yl]phenoxy]propan-2-ol?
The canonical SMILES for 1-(methylamino)-3-[3-[5-methyl-4-(2-methylpiperazin-1-yl)-6-(oxolan-3-ylamino)pyrimidin-2-yl]phenoxy]propan-2-ol is CNCC(O)COc1cccc(-c2nc(NC3CCOC3)c(C)c(N3CCNCC3C)n2)c1.
What is the InChIKey of 1-(methylamino)-3-[3-[5-methyl-4-(2-methylpiperazin-1-yl)-6-(oxolan-3-ylamino)pyrimidin-2-yl]phenoxy]propan-2-ol?
The InChIKey is JXNXGYZLWMDXPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36N6O3/c1-16-12-26-8-9-30(16)24-17(2)22(27-19-7-10-32-14-19)28-23(29-24)18-5-4-6-21(11-18)33-15-20(31)13-25-3/h4-6,11,16,19-20,25-26,31H,7-10,12-15H2,1-3H3,(H,27,28,29).
What are the key properties of 1-(methylamino)-3-[3-[5-methyl-4-(2-methylpiperazin-1-yl)-6-(oxolan-3-ylamino)pyrimidin-2-yl]phenoxy]propan-2-ol?
1-(methylamino)-3-[3-[5-methyl-4-(2-methylpiperazin-1-yl)-6-(oxolan-3-ylamino)pyrimidin-2-yl]phenoxy]propan-2-ol has a molecular weight of 456.59 g/mol, XLogP of 1.41, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(methylamino)-3-[3-[5-methyl-4-(2-methylpiperazin-1-yl)-6-(oxolan-3-ylamino)pyrimidin-2-yl]phenoxy]propan-2-ol is sourced from PubChem (CID 123805225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).