2-[5-amino-2-[(4-methoxycyclohexyl)amino]pyrido[4,3-d]pyrimidin-8-yl]benzonitrile

C21H22N6O — CID 175787681

IUPAC2-[5-amino-2-[(4-methoxycyclohexyl)amino]pyrido[4,3-d]pyrimidin-8-yl]benzonitrile
SMILESCOC1CCC(Nc2ncc3c(N)ncc(-c4ccccc4C#N)c3n2)CC1
InChIInChI=1S/C21H22N6O/c1-28-15-8-6-14(7-9-15)26-21-25-12-18-19(27-21)17(11-24-20(18)23)16-5-3-2-4-13(16)10-22/h2-5,11-12,14-15H,6-9H2,1H3,(H2,23,24)(H,25,26,27)
InChIKeyOLAHFNRLORBZSH-UHFFFAOYSA-N
MW374.45 g/mol
LogP3.52
Rot. Bonds4

About 2-[5-amino-2-[(4-methoxycyclohexyl)amino]pyrido[4,3-d]pyrimidin-8-yl]benzonitrile

2-[5-amino-2-[(4-methoxycyclohexyl)amino]pyrido[4,3-d]pyrimidin-8-yl]benzonitrile (PubChem CID 175787681) has the molecular formula C21H22N6O and a molecular weight of 374.45 g/mol. Its IUPAC name is 2-[5-amino-2-[(4-methoxycyclohexyl)amino]pyrido[4,3-d]pyrimidin-8-yl]benzonitrile.

Molecular Properties

Compound Name2-[5-amino-2-[(4-methoxycyclohexyl)amino]pyrido[4,3-d]pyrimidin-8-yl]benzonitrile
PubChem CID175787681
Molecular FormulaC21H22N6O
Molecular Weight374.45 g/mol
Exact Mass374.19
IUPAC Name2-[5-amino-2-[(4-methoxycyclohexyl)amino]pyrido[4,3-d]pyrimidin-8-yl]benzonitrile
SMILESCOC1CCC(Nc2ncc3c(N)ncc(-c4ccccc4C#N)c3n2)CC1
InChIInChI=1S/C21H22N6O/c1-28-15-8-6-14(7-9-15)26-21-25-12-18-19(27-21)17(11-24-20(18)23)16-5-3-2-4-13(16)10-22/h2-5,11-12,14-15H,6-9H2,1H3,(H2,23,24)(H,25,26,27)
InChIKeyOLAHFNRLORBZSH-UHFFFAOYSA-N
XLogP3.52
TPSA109.74 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.45
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[5-amino-2-[(4-methoxycyclohexyl)amino]pyrido[4,3-d]pyrimidin-8-yl]benzonitrile?
The IUPAC name of 2-[5-amino-2-[(4-methoxycyclohexyl)amino]pyrido[4,3-d]pyrimidin-8-yl]benzonitrile (CID 175787681) is 2-[5-amino-2-[(4-methoxycyclohexyl)amino]pyrido[4,3-d]pyrimidin-8-yl]benzonitrile.
What is the SMILES notation for 2-[5-amino-2-[(4-methoxycyclohexyl)amino]pyrido[4,3-d]pyrimidin-8-yl]benzonitrile?
The canonical SMILES for 2-[5-amino-2-[(4-methoxycyclohexyl)amino]pyrido[4,3-d]pyrimidin-8-yl]benzonitrile is COC1CCC(Nc2ncc3c(N)ncc(-c4ccccc4C#N)c3n2)CC1.
What is the InChIKey of 2-[5-amino-2-[(4-methoxycyclohexyl)amino]pyrido[4,3-d]pyrimidin-8-yl]benzonitrile?
The InChIKey is OLAHFNRLORBZSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6O/c1-28-15-8-6-14(7-9-15)26-21-25-12-18-19(27-21)17(11-24-20(18)23)16-5-3-2-4-13(16)10-22/h2-5,11-12,14-15H,6-9H2,1H3,(H2,23,24)(H,25,26,27).
What are the key properties of 2-[5-amino-2-[(4-methoxycyclohexyl)amino]pyrido[4,3-d]pyrimidin-8-yl]benzonitrile?
2-[5-amino-2-[(4-methoxycyclohexyl)amino]pyrido[4,3-d]pyrimidin-8-yl]benzonitrile has a molecular weight of 374.45 g/mol, XLogP of 3.52, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-amino-2-[(4-methoxycyclohexyl)amino]pyrido[4,3-d]pyrimidin-8-yl]benzonitrile is sourced from PubChem (CID 175787681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).