3-[[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-(2-methoxy-4-pyridinyl)pyrimidin-4-yl]-methylamino]propanenitrile

C24H28N6O3 — CID 85472025

IUPAC3-[[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-(2-methoxy-4-pyridinyl)pyrimidin-4-yl]-methylamino]propanenitrile
SMILESCNCC(O)COc1cccc(-c2nc(-c3ccnc(OC)c3)cc(N(C)CCC#N)n2)c1
InChIInChI=1S/C24H28N6O3/c1-26-15-19(31)16-33-20-7-4-6-18(12-20)24-28-21(17-8-10-27-23(13-17)32-3)14-22(29-24)30(2)11-5-9-25/h4,6-8,10,12-14,19,26,31H,5,11,15-16H2,1-3H3
InChIKeyMQJGTDIMCIBZIA-UHFFFAOYSA-N
MW448.53 g/mol
LogP2.52
Rot. Bonds11

About 3-[[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-(2-methoxy-4-pyridinyl)pyrimidin-4-yl]-methylamino]propanenitrile

3-[[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-(2-methoxy-4-pyridinyl)pyrimidin-4-yl]-methylamino]propanenitrile (PubChem CID 85472025) has the molecular formula C24H28N6O3 and a molecular weight of 448.53 g/mol. Its IUPAC name is 3-[[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-(2-methoxy-4-pyridinyl)pyrimidin-4-yl]-methylamino]propanenitrile.

Molecular Properties

Compound Name3-[[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-(2-methoxy-4-pyridinyl)pyrimidin-4-yl]-methylamino]propanenitrile
PubChem CID85472025
Molecular FormulaC24H28N6O3
Molecular Weight448.53 g/mol
Exact Mass448.22
IUPAC Name3-[[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-(2-methoxy-4-pyridinyl)pyrimidin-4-yl]-methylamino]propanenitrile
SMILESCNCC(O)COc1cccc(-c2nc(-c3ccnc(OC)c3)cc(N(C)CCC#N)n2)c1
InChIInChI=1S/C24H28N6O3/c1-26-15-19(31)16-33-20-7-4-6-18(12-20)24-28-21(17-8-10-27-23(13-17)32-3)14-22(29-24)30(2)11-5-9-25/h4,6-8,10,12-14,19,26,31H,5,11,15-16H2,1-3H3
InChIKeyMQJGTDIMCIBZIA-UHFFFAOYSA-N
XLogP2.52
TPSA116.42 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.53
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-(2-methoxy-4-pyridinyl)pyrimidin-4-yl]-methylamino]propanenitrile?
The IUPAC name of 3-[[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-(2-methoxy-4-pyridinyl)pyrimidin-4-yl]-methylamino]propanenitrile (CID 85472025) is 3-[[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-(2-methoxy-4-pyridinyl)pyrimidin-4-yl]-methylamino]propanenitrile.
What is the SMILES notation for 3-[[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-(2-methoxy-4-pyridinyl)pyrimidin-4-yl]-methylamino]propanenitrile?
The canonical SMILES for 3-[[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-(2-methoxy-4-pyridinyl)pyrimidin-4-yl]-methylamino]propanenitrile is CNCC(O)COc1cccc(-c2nc(-c3ccnc(OC)c3)cc(N(C)CCC#N)n2)c1.
What is the InChIKey of 3-[[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-(2-methoxy-4-pyridinyl)pyrimidin-4-yl]-methylamino]propanenitrile?
The InChIKey is MQJGTDIMCIBZIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N6O3/c1-26-15-19(31)16-33-20-7-4-6-18(12-20)24-28-21(17-8-10-27-23(13-17)32-3)14-22(29-24)30(2)11-5-9-25/h4,6-8,10,12-14,19,26,31H,5,11,15-16H2,1-3H3.
What are the key properties of 3-[[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-(2-methoxy-4-pyridinyl)pyrimidin-4-yl]-methylamino]propanenitrile?
3-[[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-(2-methoxy-4-pyridinyl)pyrimidin-4-yl]-methylamino]propanenitrile has a molecular weight of 448.53 g/mol, XLogP of 2.52, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-(2-methoxy-4-pyridinyl)pyrimidin-4-yl]-methylamino]propanenitrile is sourced from PubChem (CID 85472025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).