3-chloro-2-[4-(methylaminomethyl)pyrazol-1-yl]-6-[[4-methyl-6-(methylamino)pyrimidin-2-yl]amino]benzonitrile

C18H19ClN8 — CID 146339174

IUPAC3-chloro-2-[4-(methylaminomethyl)pyrazol-1-yl]-6-[[4-methyl-6-(methylamino)pyrimidin-2-yl]amino]benzonitrile
SMILESCNCc1cnn(-c2c(Cl)ccc(Nc3nc(C)cc(NC)n3)c2C#N)c1
InChIInChI=1S/C18H19ClN8/c1-11-6-16(22-3)26-18(24-11)25-15-5-4-14(19)17(13(15)7-20)27-10-12(8-21-2)9-23-27/h4-6,9-10,21H,8H2,1-3H3,(H2,22,24,25,26)
InChIKeyGQEPFEDCTNWJSJ-UHFFFAOYSA-N
MW382.86 g/mol
LogP3.00
Rot. Bonds6

About 3-chloro-2-[4-(methylaminomethyl)pyrazol-1-yl]-6-[[4-methyl-6-(methylamino)pyrimidin-2-yl]amino]benzonitrile

3-chloro-2-[4-(methylaminomethyl)pyrazol-1-yl]-6-[[4-methyl-6-(methylamino)pyrimidin-2-yl]amino]benzonitrile (PubChem CID 146339174) has the molecular formula C18H19ClN8 and a molecular weight of 382.86 g/mol. Its IUPAC name is 3-chloro-2-[4-(methylaminomethyl)pyrazol-1-yl]-6-[[4-methyl-6-(methylamino)pyrimidin-2-yl]amino]benzonitrile.

Molecular Properties

Compound Name3-chloro-2-[4-(methylaminomethyl)pyrazol-1-yl]-6-[[4-methyl-6-(methylamino)pyrimidin-2-yl]amino]benzonitrile
PubChem CID146339174
Molecular FormulaC18H19ClN8
Molecular Weight382.86 g/mol
Exact Mass382.14
IUPAC Name3-chloro-2-[4-(methylaminomethyl)pyrazol-1-yl]-6-[[4-methyl-6-(methylamino)pyrimidin-2-yl]amino]benzonitrile
SMILESCNCc1cnn(-c2c(Cl)ccc(Nc3nc(C)cc(NC)n3)c2C#N)c1
InChIInChI=1S/C18H19ClN8/c1-11-6-16(22-3)26-18(24-11)25-15-5-4-14(19)17(13(15)7-20)27-10-12(8-21-2)9-23-27/h4-6,9-10,21H,8H2,1-3H3,(H2,22,24,25,26)
InChIKeyGQEPFEDCTNWJSJ-UHFFFAOYSA-N
XLogP3.00
TPSA103.48 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.86
LogP ≤ 53.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-[4-(methylaminomethyl)pyrazol-1-yl]-6-[[4-methyl-6-(methylamino)pyrimidin-2-yl]amino]benzonitrile?
The IUPAC name of 3-chloro-2-[4-(methylaminomethyl)pyrazol-1-yl]-6-[[4-methyl-6-(methylamino)pyrimidin-2-yl]amino]benzonitrile (CID 146339174) is 3-chloro-2-[4-(methylaminomethyl)pyrazol-1-yl]-6-[[4-methyl-6-(methylamino)pyrimidin-2-yl]amino]benzonitrile.
What is the SMILES notation for 3-chloro-2-[4-(methylaminomethyl)pyrazol-1-yl]-6-[[4-methyl-6-(methylamino)pyrimidin-2-yl]amino]benzonitrile?
The canonical SMILES for 3-chloro-2-[4-(methylaminomethyl)pyrazol-1-yl]-6-[[4-methyl-6-(methylamino)pyrimidin-2-yl]amino]benzonitrile is CNCc1cnn(-c2c(Cl)ccc(Nc3nc(C)cc(NC)n3)c2C#N)c1.
What is the InChIKey of 3-chloro-2-[4-(methylaminomethyl)pyrazol-1-yl]-6-[[4-methyl-6-(methylamino)pyrimidin-2-yl]amino]benzonitrile?
The InChIKey is GQEPFEDCTNWJSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN8/c1-11-6-16(22-3)26-18(24-11)25-15-5-4-14(19)17(13(15)7-20)27-10-12(8-21-2)9-23-27/h4-6,9-10,21H,8H2,1-3H3,(H2,22,24,25,26).
What are the key properties of 3-chloro-2-[4-(methylaminomethyl)pyrazol-1-yl]-6-[[4-methyl-6-(methylamino)pyrimidin-2-yl]amino]benzonitrile?
3-chloro-2-[4-(methylaminomethyl)pyrazol-1-yl]-6-[[4-methyl-6-(methylamino)pyrimidin-2-yl]amino]benzonitrile has a molecular weight of 382.86 g/mol, XLogP of 3.00, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-[4-(methylaminomethyl)pyrazol-1-yl]-6-[[4-methyl-6-(methylamino)pyrimidin-2-yl]amino]benzonitrile is sourced from PubChem (CID 146339174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).