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

C23H33N5O4 — CID 85471898

IUPAC1-(methylamino)-3-[3-[4-morpholin-4-yl-6-(oxan-4-ylamino)pyrimidin-2-yl]phenoxy]propan-2-ol
SMILESCNCC(O)COc1cccc(-c2nc(NC3CCOCC3)cc(N3CCOCC3)n2)c1
InChIInChI=1S/C23H33N5O4/c1-24-15-19(29)16-32-20-4-2-3-17(13-20)23-26-21(25-18-5-9-30-10-6-18)14-22(27-23)28-7-11-31-12-8-28/h2-4,13-14,18-19,24,29H,5-12,15-16H2,1H3,(H,25,26,27)
InChIKeyZZKMTXNISBRYLG-UHFFFAOYSA-N
MW443.55 g/mol
LogP1.53
Rot. Bonds9

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

1-(methylamino)-3-[3-[4-morpholin-4-yl-6-(oxan-4-ylamino)pyrimidin-2-yl]phenoxy]propan-2-ol (PubChem CID 85471898) has the molecular formula C23H33N5O4 and a molecular weight of 443.55 g/mol. Its IUPAC name is 1-(methylamino)-3-[3-[4-morpholin-4-yl-6-(oxan-4-ylamino)pyrimidin-2-yl]phenoxy]propan-2-ol.

Molecular Properties

Compound Name1-(methylamino)-3-[3-[4-morpholin-4-yl-6-(oxan-4-ylamino)pyrimidin-2-yl]phenoxy]propan-2-ol
PubChem CID85471898
Molecular FormulaC23H33N5O4
Molecular Weight443.55 g/mol
Exact Mass443.25
IUPAC Name1-(methylamino)-3-[3-[4-morpholin-4-yl-6-(oxan-4-ylamino)pyrimidin-2-yl]phenoxy]propan-2-ol
SMILESCNCC(O)COc1cccc(-c2nc(NC3CCOCC3)cc(N3CCOCC3)n2)c1
InChIInChI=1S/C23H33N5O4/c1-24-15-19(29)16-32-20-4-2-3-17(13-20)23-26-21(25-18-5-9-30-10-6-18)14-22(27-23)28-7-11-31-12-8-28/h2-4,13-14,18-19,24,29H,5-12,15-16H2,1H3,(H,25,26,27)
InChIKeyZZKMTXNISBRYLG-UHFFFAOYSA-N
XLogP1.53
TPSA101.00 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.55
LogP ≤ 51.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-(methylamino)-3-[3-[4-morpholin-4-yl-6-(oxan-4-ylamino)pyrimidin-2-yl]phenoxy]propan-2-ol?
The IUPAC name of 1-(methylamino)-3-[3-[4-morpholin-4-yl-6-(oxan-4-ylamino)pyrimidin-2-yl]phenoxy]propan-2-ol (CID 85471898) is 1-(methylamino)-3-[3-[4-morpholin-4-yl-6-(oxan-4-ylamino)pyrimidin-2-yl]phenoxy]propan-2-ol.
What is the SMILES notation for 1-(methylamino)-3-[3-[4-morpholin-4-yl-6-(oxan-4-ylamino)pyrimidin-2-yl]phenoxy]propan-2-ol?
The canonical SMILES for 1-(methylamino)-3-[3-[4-morpholin-4-yl-6-(oxan-4-ylamino)pyrimidin-2-yl]phenoxy]propan-2-ol is CNCC(O)COc1cccc(-c2nc(NC3CCOCC3)cc(N3CCOCC3)n2)c1.
What is the InChIKey of 1-(methylamino)-3-[3-[4-morpholin-4-yl-6-(oxan-4-ylamino)pyrimidin-2-yl]phenoxy]propan-2-ol?
The InChIKey is ZZKMTXNISBRYLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N5O4/c1-24-15-19(29)16-32-20-4-2-3-17(13-20)23-26-21(25-18-5-9-30-10-6-18)14-22(27-23)28-7-11-31-12-8-28/h2-4,13-14,18-19,24,29H,5-12,15-16H2,1H3,(H,25,26,27).
What are the key properties of 1-(methylamino)-3-[3-[4-morpholin-4-yl-6-(oxan-4-ylamino)pyrimidin-2-yl]phenoxy]propan-2-ol?
1-(methylamino)-3-[3-[4-morpholin-4-yl-6-(oxan-4-ylamino)pyrimidin-2-yl]phenoxy]propan-2-ol has a molecular weight of 443.55 g/mol, XLogP of 1.53, 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-morpholin-4-yl-6-(oxan-4-ylamino)pyrimidin-2-yl]phenoxy]propan-2-ol is sourced from PubChem (CID 85471898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).