6-[(4-chloro-N-methylanilino)methyl]-7-(2,2-dimethylpropyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile

C20H22ClN5 — CID 10177030

IUPAC6-[(4-chloro-N-methylanilino)methyl]-7-(2,2-dimethylpropyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile
SMILESCN(Cc1cc2cnc(C#N)nc2n1CC(C)(C)C)c1ccc(Cl)cc1
InChIInChI=1S/C20H22ClN5/c1-20(2,3)13-26-17(9-14-11-23-18(10-22)24-19(14)26)12-25(4)16-7-5-15(21)6-8-16/h5-9,11H,12-13H2,1-4H3
InChIKeyORWXGUZMNRLSLG-UHFFFAOYSA-N
MW367.88 g/mol
LogP4.64
Rot. Bonds4

About 6-[(4-chloro-N-methylanilino)methyl]-7-(2,2-dimethylpropyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile

6-[(4-chloro-N-methylanilino)methyl]-7-(2,2-dimethylpropyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile (PubChem CID 10177030) has the molecular formula C20H22ClN5 and a molecular weight of 367.88 g/mol. Its IUPAC name is 6-[(4-chloro-N-methylanilino)methyl]-7-(2,2-dimethylpropyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile.

Molecular Properties

Compound Name6-[(4-chloro-N-methylanilino)methyl]-7-(2,2-dimethylpropyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile
PubChem CID10177030
Molecular FormulaC20H22ClN5
Molecular Weight367.88 g/mol
Exact Mass367.16
IUPAC Name6-[(4-chloro-N-methylanilino)methyl]-7-(2,2-dimethylpropyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile
SMILESCN(Cc1cc2cnc(C#N)nc2n1CC(C)(C)C)c1ccc(Cl)cc1
InChIInChI=1S/C20H22ClN5/c1-20(2,3)13-26-17(9-14-11-23-18(10-22)24-19(14)26)12-25(4)16-7-5-15(21)6-8-16/h5-9,11H,12-13H2,1-4H3
InChIKeyORWXGUZMNRLSLG-UHFFFAOYSA-N
XLogP4.64
TPSA57.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.88
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[(4-chloro-N-methylanilino)methyl]-7-(2,2-dimethylpropyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile?
The IUPAC name of 6-[(4-chloro-N-methylanilino)methyl]-7-(2,2-dimethylpropyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile (CID 10177030) is 6-[(4-chloro-N-methylanilino)methyl]-7-(2,2-dimethylpropyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile.
What is the SMILES notation for 6-[(4-chloro-N-methylanilino)methyl]-7-(2,2-dimethylpropyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile?
The canonical SMILES for 6-[(4-chloro-N-methylanilino)methyl]-7-(2,2-dimethylpropyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile is CN(Cc1cc2cnc(C#N)nc2n1CC(C)(C)C)c1ccc(Cl)cc1.
What is the InChIKey of 6-[(4-chloro-N-methylanilino)methyl]-7-(2,2-dimethylpropyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile?
The InChIKey is ORWXGUZMNRLSLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN5/c1-20(2,3)13-26-17(9-14-11-23-18(10-22)24-19(14)26)12-25(4)16-7-5-15(21)6-8-16/h5-9,11H,12-13H2,1-4H3.
What are the key properties of 6-[(4-chloro-N-methylanilino)methyl]-7-(2,2-dimethylpropyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile?
6-[(4-chloro-N-methylanilino)methyl]-7-(2,2-dimethylpropyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile has a molecular weight of 367.88 g/mol, XLogP of 4.64, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-chloro-N-methylanilino)methyl]-7-(2,2-dimethylpropyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile is sourced from PubChem (CID 10177030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).