3-chloro-4-[6-[[6-(methylamino)pyrimidin-4-yl]amino]pyrazolo[4,3-c]pyridin-1-yl]benzonitrile

C18H13ClN8 — CID 175756095

IUPAC3-chloro-4-[6-[[6-(methylamino)pyrimidin-4-yl]amino]pyrazolo[4,3-c]pyridin-1-yl]benzonitrile
SMILESCNc1cc(Nc2cc3c(cn2)cnn3-c2ccc(C#N)cc2Cl)ncn1
InChIInChI=1S/C18H13ClN8/c1-21-16-6-18(24-10-23-16)26-17-5-15-12(8-22-17)9-25-27(15)14-3-2-11(7-20)4-13(14)19/h2-6,8-10H,1H3,(H2,21,22,23,24,26)
InChIKeyVFNMPCXZQVRNDG-UHFFFAOYSA-N
MW376.81 g/mol
LogP3.52
Rot. Bonds4

About 3-chloro-4-[6-[[6-(methylamino)pyrimidin-4-yl]amino]pyrazolo[4,3-c]pyridin-1-yl]benzonitrile

3-chloro-4-[6-[[6-(methylamino)pyrimidin-4-yl]amino]pyrazolo[4,3-c]pyridin-1-yl]benzonitrile (PubChem CID 175756095) has the molecular formula C18H13ClN8 and a molecular weight of 376.81 g/mol. Its IUPAC name is 3-chloro-4-[6-[[6-(methylamino)pyrimidin-4-yl]amino]pyrazolo[4,3-c]pyridin-1-yl]benzonitrile.

Molecular Properties

Compound Name3-chloro-4-[6-[[6-(methylamino)pyrimidin-4-yl]amino]pyrazolo[4,3-c]pyridin-1-yl]benzonitrile
PubChem CID175756095
Molecular FormulaC18H13ClN8
Molecular Weight376.81 g/mol
Exact Mass376.10
IUPAC Name3-chloro-4-[6-[[6-(methylamino)pyrimidin-4-yl]amino]pyrazolo[4,3-c]pyridin-1-yl]benzonitrile
SMILESCNc1cc(Nc2cc3c(cn2)cnn3-c2ccc(C#N)cc2Cl)ncn1
InChIInChI=1S/C18H13ClN8/c1-21-16-6-18(24-10-23-16)26-17-5-15-12(8-22-17)9-25-27(15)14-3-2-11(7-20)4-13(14)19/h2-6,8-10H,1H3,(H2,21,22,23,24,26)
InChIKeyVFNMPCXZQVRNDG-UHFFFAOYSA-N
XLogP3.52
TPSA104.34 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.81
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[6-[[6-(methylamino)pyrimidin-4-yl]amino]pyrazolo[4,3-c]pyridin-1-yl]benzonitrile?
The IUPAC name of 3-chloro-4-[6-[[6-(methylamino)pyrimidin-4-yl]amino]pyrazolo[4,3-c]pyridin-1-yl]benzonitrile (CID 175756095) is 3-chloro-4-[6-[[6-(methylamino)pyrimidin-4-yl]amino]pyrazolo[4,3-c]pyridin-1-yl]benzonitrile.
What is the SMILES notation for 3-chloro-4-[6-[[6-(methylamino)pyrimidin-4-yl]amino]pyrazolo[4,3-c]pyridin-1-yl]benzonitrile?
The canonical SMILES for 3-chloro-4-[6-[[6-(methylamino)pyrimidin-4-yl]amino]pyrazolo[4,3-c]pyridin-1-yl]benzonitrile is CNc1cc(Nc2cc3c(cn2)cnn3-c2ccc(C#N)cc2Cl)ncn1.
What is the InChIKey of 3-chloro-4-[6-[[6-(methylamino)pyrimidin-4-yl]amino]pyrazolo[4,3-c]pyridin-1-yl]benzonitrile?
The InChIKey is VFNMPCXZQVRNDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClN8/c1-21-16-6-18(24-10-23-16)26-17-5-15-12(8-22-17)9-25-27(15)14-3-2-11(7-20)4-13(14)19/h2-6,8-10H,1H3,(H2,21,22,23,24,26).
What are the key properties of 3-chloro-4-[6-[[6-(methylamino)pyrimidin-4-yl]amino]pyrazolo[4,3-c]pyridin-1-yl]benzonitrile?
3-chloro-4-[6-[[6-(methylamino)pyrimidin-4-yl]amino]pyrazolo[4,3-c]pyridin-1-yl]benzonitrile has a molecular weight of 376.81 g/mol, XLogP of 3.52, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[6-[[6-(methylamino)pyrimidin-4-yl]amino]pyrazolo[4,3-c]pyridin-1-yl]benzonitrile is sourced from PubChem (CID 175756095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).