3-(2,5-dichloro-N-[6-[4-[3-(dimethylamino)-2-hydroxypropoxy]anilino]pyrimidin-4-yl]anilino)propanenitrile

C24H26Cl2N6O2 — CID 6538982

IUPAC3-(2,5-dichloro-N-[6-[4-[3-(dimethylamino)-2-hydroxypropoxy]anilino]pyrimidin-4-yl]anilino)propanenitrile
SMILESCN(C)CC(O)COc1ccc(Nc2cc(N(CCC#N)c3cc(Cl)ccc3Cl)ncn2)cc1
InChIInChI=1S/C24H26Cl2N6O2/c1-31(2)14-19(33)15-34-20-7-5-18(6-8-20)30-23-13-24(29-16-28-23)32(11-3-10-27)22-12-17(25)4-9-21(22)26/h4-9,12-13,16,19,33H,3,11,14-15H2,1-2H3,(H,28,29,30)
InChIKeyZCMULLRERXYJLF-UHFFFAOYSA-N
MW501.42 g/mol
LogP4.88
Rot. Bonds11

About 3-(2,5-dichloro-N-[6-[4-[3-(dimethylamino)-2-hydroxypropoxy]anilino]pyrimidin-4-yl]anilino)propanenitrile

3-(2,5-dichloro-N-[6-[4-[3-(dimethylamino)-2-hydroxypropoxy]anilino]pyrimidin-4-yl]anilino)propanenitrile (PubChem CID 6538982) has the molecular formula C24H26Cl2N6O2 and a molecular weight of 501.42 g/mol. Its IUPAC name is 3-(2,5-dichloro-N-[6-[4-[3-(dimethylamino)-2-hydroxypropoxy]anilino]pyrimidin-4-yl]anilino)propanenitrile.

Molecular Properties

Compound Name3-(2,5-dichloro-N-[6-[4-[3-(dimethylamino)-2-hydroxypropoxy]anilino]pyrimidin-4-yl]anilino)propanenitrile
PubChem CID6538982
Molecular FormulaC24H26Cl2N6O2
Molecular Weight501.42 g/mol
Exact Mass500.15
IUPAC Name3-(2,5-dichloro-N-[6-[4-[3-(dimethylamino)-2-hydroxypropoxy]anilino]pyrimidin-4-yl]anilino)propanenitrile
SMILESCN(C)CC(O)COc1ccc(Nc2cc(N(CCC#N)c3cc(Cl)ccc3Cl)ncn2)cc1
InChIInChI=1S/C24H26Cl2N6O2/c1-31(2)14-19(33)15-34-20-7-5-18(6-8-20)30-23-13-24(29-16-28-23)32(11-3-10-27)22-12-17(25)4-9-21(22)26/h4-9,12-13,16,19,33H,3,11,14-15H2,1-2H3,(H,28,29,30)
InChIKeyZCMULLRERXYJLF-UHFFFAOYSA-N
XLogP4.88
TPSA97.54 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.42
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dichloro-N-[6-[4-[3-(dimethylamino)-2-hydroxypropoxy]anilino]pyrimidin-4-yl]anilino)propanenitrile?
The IUPAC name of 3-(2,5-dichloro-N-[6-[4-[3-(dimethylamino)-2-hydroxypropoxy]anilino]pyrimidin-4-yl]anilino)propanenitrile (CID 6538982) is 3-(2,5-dichloro-N-[6-[4-[3-(dimethylamino)-2-hydroxypropoxy]anilino]pyrimidin-4-yl]anilino)propanenitrile.
What is the SMILES notation for 3-(2,5-dichloro-N-[6-[4-[3-(dimethylamino)-2-hydroxypropoxy]anilino]pyrimidin-4-yl]anilino)propanenitrile?
The canonical SMILES for 3-(2,5-dichloro-N-[6-[4-[3-(dimethylamino)-2-hydroxypropoxy]anilino]pyrimidin-4-yl]anilino)propanenitrile is CN(C)CC(O)COc1ccc(Nc2cc(N(CCC#N)c3cc(Cl)ccc3Cl)ncn2)cc1.
What is the InChIKey of 3-(2,5-dichloro-N-[6-[4-[3-(dimethylamino)-2-hydroxypropoxy]anilino]pyrimidin-4-yl]anilino)propanenitrile?
The InChIKey is ZCMULLRERXYJLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26Cl2N6O2/c1-31(2)14-19(33)15-34-20-7-5-18(6-8-20)30-23-13-24(29-16-28-23)32(11-3-10-27)22-12-17(25)4-9-21(22)26/h4-9,12-13,16,19,33H,3,11,14-15H2,1-2H3,(H,28,29,30).
What are the key properties of 3-(2,5-dichloro-N-[6-[4-[3-(dimethylamino)-2-hydroxypropoxy]anilino]pyrimidin-4-yl]anilino)propanenitrile?
3-(2,5-dichloro-N-[6-[4-[3-(dimethylamino)-2-hydroxypropoxy]anilino]pyrimidin-4-yl]anilino)propanenitrile has a molecular weight of 501.42 g/mol, XLogP of 4.88, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dichloro-N-[6-[4-[3-(dimethylamino)-2-hydroxypropoxy]anilino]pyrimidin-4-yl]anilino)propanenitrile is sourced from PubChem (CID 6538982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).