3-[3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]propanenitrile

C24H23N5O3 — CID 11453158

IUPAC3-[3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]propanenitrile
SMILESCOc1cc(Nc2ncc3ccn(-c4cccc(CCC#N)c4)c3n2)cc(OC)c1OC
InChIInChI=1S/C24H23N5O3/c1-30-20-13-18(14-21(31-2)22(20)32-3)27-24-26-15-17-9-11-29(23(17)28-24)19-8-4-6-16(12-19)7-5-10-25/h4,6,8-9,11-15H,5,7H2,1-3H3,(H,26,27,28)
InChIKeyKKVZKYOBQGDKIB-UHFFFAOYSA-N
MW429.48 g/mol
LogP4.65
Rot. Bonds8

About 3-[3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]propanenitrile

3-[3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]propanenitrile (PubChem CID 11453158) has the molecular formula C24H23N5O3 and a molecular weight of 429.48 g/mol. Its IUPAC name is 3-[3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]propanenitrile.

Molecular Properties

Compound Name3-[3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]propanenitrile
PubChem CID11453158
Molecular FormulaC24H23N5O3
Molecular Weight429.48 g/mol
Exact Mass429.18
IUPAC Name3-[3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]propanenitrile
SMILESCOc1cc(Nc2ncc3ccn(-c4cccc(CCC#N)c4)c3n2)cc(OC)c1OC
InChIInChI=1S/C24H23N5O3/c1-30-20-13-18(14-21(31-2)22(20)32-3)27-24-26-15-17-9-11-29(23(17)28-24)19-8-4-6-16(12-19)7-5-10-25/h4,6,8-9,11-15H,5,7H2,1-3H3,(H,26,27,28)
InChIKeyKKVZKYOBQGDKIB-UHFFFAOYSA-N
XLogP4.65
TPSA94.22 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.48
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2,4-Diamino-5-Methyl-6-[(3,4,5-Trimethoxy-N-Methylanilino)Methyl]Pyrido[2,3-D]Pyrimidine
CID 447815
N~4~-(3-methyl-1H-indazol-6-yl)-N~2~-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine
CID 9822610
7-Pyridin-2-YL-N-(3,4,5-trimethoxyphenyl)-7H-pyrrolo(2,3-D)pyrimidin-2-amine
CID 11957393
7-[(3,4,5-Trimethoxyphenyl)methyl]pyrrolo[3,2-f]quinazoline-1,3-diamine
CID 456183
5-Methyl-6-[(3,4,5-trimethoxyanilino)methyl]pyrido[2,3-d]pyrimidine-2,4-diamine
CID 456204
2,4-Disubstituted Pyrimidine 2h
CID 5329421
5-methyl-7-phenyl-N-(3,4,5-trimethoxyphenyl)imidazo[5,1-f][1,2,4]triazin-2-amine
CID 9886746
N*1*-{5-[2-(3,4,5-Trimethoxy-phenylamino)-pyrimidin-4-yl]-pyridin-2-yl}-ethane-1,2-diamine
CID 15550318
4-(2-Anilinopyridin-3-Yl)-N-(3,4,5-Trimethoxyphenyl)-1,3,5-Triazin-2-Amine
CID 16040288
N-[(2,4-diamino-5-methyl-pyrido[2,3-d]pyrimidin-6-yl)methyl]-N-(3,4,5-trimethoxyphenyl)formamide
CID 456217
3-{6-[(3,4,5-Trimethoxyphenyl)amino]pyrazin-2-yl}benzonitrile
CID 11624721
6-N-methyl-6-N-(3,4,5-trimethoxyphenyl)pyrido[2,3-d]pyrimidine-2,4,6-triamine
CID 71681188

Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]propanenitrile?
The IUPAC name of 3-[3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]propanenitrile (CID 11453158) is 3-[3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]propanenitrile.
What is the SMILES notation for 3-[3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]propanenitrile?
The canonical SMILES for 3-[3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]propanenitrile is COc1cc(Nc2ncc3ccn(-c4cccc(CCC#N)c4)c3n2)cc(OC)c1OC.
What is the InChIKey of 3-[3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]propanenitrile?
The InChIKey is KKVZKYOBQGDKIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N5O3/c1-30-20-13-18(14-21(31-2)22(20)32-3)27-24-26-15-17-9-11-29(23(17)28-24)19-8-4-6-16(12-19)7-5-10-25/h4,6,8-9,11-15H,5,7H2,1-3H3,(H,26,27,28).
What are the key properties of 3-[3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]propanenitrile?
3-[3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]propanenitrile has a molecular weight of 429.48 g/mol, XLogP of 4.65, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]propanenitrile is sourced from PubChem (CID 11453158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).