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

C22H28N4O3 — CID 85471500

IUPAC1-[3-[4-ethynyl-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
SMILESC#Cc1cc(N(C)C2CCOCC2)nc(-c2cccc(OCC(O)CNC)c2)n1
InChIInChI=1S/C22H28N4O3/c1-4-17-13-21(26(3)18-8-10-28-11-9-18)25-22(24-17)16-6-5-7-20(12-16)29-15-19(27)14-23-2/h1,5-7,12-13,18-19,23,27H,8-11,14-15H2,2-3H3
InChIKeyPTSIDYJYTUAIHT-UHFFFAOYSA-N
MW396.49 g/mol
LogP1.70
Rot. Bonds8

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

1-[3-[4-ethynyl-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol (PubChem CID 85471500) has the molecular formula C22H28N4O3 and a molecular weight of 396.49 g/mol. Its IUPAC name is 1-[3-[4-ethynyl-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol.

Molecular Properties

Compound Name1-[3-[4-ethynyl-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
PubChem CID85471500
Molecular FormulaC22H28N4O3
Molecular Weight396.49 g/mol
Exact Mass396.22
IUPAC Name1-[3-[4-ethynyl-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
SMILESC#Cc1cc(N(C)C2CCOCC2)nc(-c2cccc(OCC(O)CNC)c2)n1
InChIInChI=1S/C22H28N4O3/c1-4-17-13-21(26(3)18-8-10-28-11-9-18)25-22(24-17)16-6-5-7-20(12-16)29-15-19(27)14-23-2/h1,5-7,12-13,18-19,23,27H,8-11,14-15H2,2-3H3
InChIKeyPTSIDYJYTUAIHT-UHFFFAOYSA-N
XLogP1.70
TPSA79.74 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-ethynyl-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
The IUPAC name of 1-[3-[4-ethynyl-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol (CID 85471500) is 1-[3-[4-ethynyl-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol.
What is the SMILES notation for 1-[3-[4-ethynyl-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
The canonical SMILES for 1-[3-[4-ethynyl-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol is C#Cc1cc(N(C)C2CCOCC2)nc(-c2cccc(OCC(O)CNC)c2)n1.
What is the InChIKey of 1-[3-[4-ethynyl-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
The InChIKey is PTSIDYJYTUAIHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O3/c1-4-17-13-21(26(3)18-8-10-28-11-9-18)25-22(24-17)16-6-5-7-20(12-16)29-15-19(27)14-23-2/h1,5-7,12-13,18-19,23,27H,8-11,14-15H2,2-3H3.
What are the key properties of 1-[3-[4-ethynyl-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
1-[3-[4-ethynyl-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol has a molecular weight of 396.49 g/mol, XLogP of 1.70, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-ethynyl-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol is sourced from PubChem (CID 85471500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).