3-[[6-[methyl-(1-methyl-2H-pyridin-4-yl)amino]pyrimido[5,4-d]pyrimidin-4-yl]amino]benzonitrile

C20H18N8 — CID 151944675

IUPAC3-[[6-[methyl-(1-methyl-2H-pyridin-4-yl)amino]pyrimido[5,4-d]pyrimidin-4-yl]amino]benzonitrile
SMILESCN1C=CC(N(C)c2ncc3ncnc(Nc4cccc(C#N)c4)c3n2)=CC1
InChIInChI=1S/C20H18N8/c1-27-8-6-16(7-9-27)28(2)20-22-12-17-18(26-20)19(24-13-23-17)25-15-5-3-4-14(10-15)11-21/h3-8,10,12-13H,9H2,1-2H3,(H,23,24,25)
InChIKeyTVKCGQHJPAGNAJ-UHFFFAOYSA-N
MW370.42 g/mol
LogP2.81
Rot. Bonds4

About 3-[[6-[methyl-(1-methyl-2H-pyridin-4-yl)amino]pyrimido[5,4-d]pyrimidin-4-yl]amino]benzonitrile

3-[[6-[methyl-(1-methyl-2H-pyridin-4-yl)amino]pyrimido[5,4-d]pyrimidin-4-yl]amino]benzonitrile (PubChem CID 151944675) has the molecular formula C20H18N8 and a molecular weight of 370.42 g/mol. Its IUPAC name is 3-[[6-[methyl-(1-methyl-2H-pyridin-4-yl)amino]pyrimido[5,4-d]pyrimidin-4-yl]amino]benzonitrile.

Molecular Properties

Compound Name3-[[6-[methyl-(1-methyl-2H-pyridin-4-yl)amino]pyrimido[5,4-d]pyrimidin-4-yl]amino]benzonitrile
PubChem CID151944675
Molecular FormulaC20H18N8
Molecular Weight370.42 g/mol
Exact Mass370.17
IUPAC Name3-[[6-[methyl-(1-methyl-2H-pyridin-4-yl)amino]pyrimido[5,4-d]pyrimidin-4-yl]amino]benzonitrile
SMILESCN1C=CC(N(C)c2ncc3ncnc(Nc4cccc(C#N)c4)c3n2)=CC1
InChIInChI=1S/C20H18N8/c1-27-8-6-16(7-9-27)28(2)20-22-12-17-18(26-20)19(24-13-23-17)25-15-5-3-4-14(10-15)11-21/h3-8,10,12-13H,9H2,1-2H3,(H,23,24,25)
InChIKeyTVKCGQHJPAGNAJ-UHFFFAOYSA-N
XLogP2.81
TPSA93.86 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.42
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 3-[[6-[methyl-(1-methyl-2H-pyridin-4-yl)amino]pyrimido[5,4-d]pyrimidin-4-yl]amino]benzonitrile with MolForge

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Related Compounds

4-[[4-(3-ethynylanilino)pyrimido[5,4-d]pyrimidin-6-yl]-methylamino]cyclohexan-1-ol
CID 19709306
3-[(7,8-dimethoxyquinazolin-4-yl)amino]benzonitrile
CID 110434481
3-[(6-fluoroquinazolin-4-yl)amino]benzonitrile
CID 46879811
4-N-(3-ethynylphenyl)-6-N-piperidin-4-ylpyrimido[5,4-d]pyrimidine-4,6-diamine
CID 19709082
methyl 4-(3-cyanoanilino)pyrimidine-5-carboxylate
CID 114214005
methyl 2-[4-[[4-(3-bromoanilino)pyrimido[5,4-d]pyrimidin-6-yl]-methylamino]piperidin-1-yl]acetate
CID 70134791
3-[(2-amino-5-fluoropyrimidin-4-yl)amino]benzonitrile
CID 80760407
3-[(2-amino-5-methylpyrimidin-4-yl)amino]benzonitrile
CID 80760475
6-N-cyclopropyl-4-N-(3-methoxyphenyl)pyrimido[5,4-d]pyrimidine-4,6-diamine
CID 19709115
3-[[5-chloro-6-(1-fluoroethyl)pyrimidin-4-yl]amino]benzonitrile
CID 11565348
4-[methyl-[4-(3-nitroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]cyclohexan-1-ol
CID 19709287
6-N-methyl-4-N-(3-methylphenyl)pyrimido[5,4-d]pyrimidine-4,6-diamine
CID 5328346

Frequently Asked Questions

What is the IUPAC name of 3-[[6-[methyl-(1-methyl-2H-pyridin-4-yl)amino]pyrimido[5,4-d]pyrimidin-4-yl]amino]benzonitrile?
The IUPAC name of 3-[[6-[methyl-(1-methyl-2H-pyridin-4-yl)amino]pyrimido[5,4-d]pyrimidin-4-yl]amino]benzonitrile (CID 151944675) is 3-[[6-[methyl-(1-methyl-2H-pyridin-4-yl)amino]pyrimido[5,4-d]pyrimidin-4-yl]amino]benzonitrile.
What is the SMILES notation for 3-[[6-[methyl-(1-methyl-2H-pyridin-4-yl)amino]pyrimido[5,4-d]pyrimidin-4-yl]amino]benzonitrile?
The canonical SMILES for 3-[[6-[methyl-(1-methyl-2H-pyridin-4-yl)amino]pyrimido[5,4-d]pyrimidin-4-yl]amino]benzonitrile is CN1C=CC(N(C)c2ncc3ncnc(Nc4cccc(C#N)c4)c3n2)=CC1.
What is the InChIKey of 3-[[6-[methyl-(1-methyl-2H-pyridin-4-yl)amino]pyrimido[5,4-d]pyrimidin-4-yl]amino]benzonitrile?
The InChIKey is TVKCGQHJPAGNAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N8/c1-27-8-6-16(7-9-27)28(2)20-22-12-17-18(26-20)19(24-13-23-17)25-15-5-3-4-14(10-15)11-21/h3-8,10,12-13H,9H2,1-2H3,(H,23,24,25).
What are the key properties of 3-[[6-[methyl-(1-methyl-2H-pyridin-4-yl)amino]pyrimido[5,4-d]pyrimidin-4-yl]amino]benzonitrile?
3-[[6-[methyl-(1-methyl-2H-pyridin-4-yl)amino]pyrimido[5,4-d]pyrimidin-4-yl]amino]benzonitrile has a molecular weight of 370.42 g/mol, XLogP of 2.81, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-[methyl-(1-methyl-2H-pyridin-4-yl)amino]pyrimido[5,4-d]pyrimidin-4-yl]amino]benzonitrile is sourced from PubChem (CID 151944675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).