5-methyl-2-[4-(quinolin-7-ylmethylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]benzonitrile

C25H22N6 — CID 25061364

IUPAC5-methyl-2-[4-(quinolin-7-ylmethylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]benzonitrile
SMILESCc1ccc(N2CCc3ncnc(NCc4ccc5cccnc5c4)c3C2)c(C#N)c1
InChIInChI=1S/C25H22N6/c1-17-4-7-24(20(11-17)13-26)31-10-8-22-21(15-31)25(30-16-29-22)28-14-18-5-6-19-3-2-9-27-23(19)12-18/h2-7,9,11-12,16H,8,10,14-15H2,1H3,(H,28,29,30)
InChIKeyPZMBMCKGANNYSX-UHFFFAOYSA-N
MW406.49 g/mol
LogP4.38
Rot. Bonds4

About 5-methyl-2-[4-(quinolin-7-ylmethylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]benzonitrile

5-methyl-2-[4-(quinolin-7-ylmethylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]benzonitrile (PubChem CID 25061364) has the molecular formula C25H22N6 and a molecular weight of 406.49 g/mol. Its IUPAC name is 5-methyl-2-[4-(quinolin-7-ylmethylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]benzonitrile.

Molecular Properties

Compound Name5-methyl-2-[4-(quinolin-7-ylmethylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]benzonitrile
PubChem CID25061364
Molecular FormulaC25H22N6
Molecular Weight406.49 g/mol
Exact Mass406.19
IUPAC Name5-methyl-2-[4-(quinolin-7-ylmethylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]benzonitrile
SMILESCc1ccc(N2CCc3ncnc(NCc4ccc5cccnc5c4)c3C2)c(C#N)c1
InChIInChI=1S/C25H22N6/c1-17-4-7-24(20(11-17)13-26)31-10-8-22-21(15-31)25(30-16-29-22)28-14-18-5-6-19-3-2-9-27-23(19)12-18/h2-7,9,11-12,16H,8,10,14-15H2,1H3,(H,28,29,30)
InChIKeyPZMBMCKGANNYSX-UHFFFAOYSA-N
XLogP4.38
TPSA77.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.49
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-[4-(quinolin-7-ylmethylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]benzonitrile?
The IUPAC name of 5-methyl-2-[4-(quinolin-7-ylmethylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]benzonitrile (CID 25061364) is 5-methyl-2-[4-(quinolin-7-ylmethylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]benzonitrile.
What is the SMILES notation for 5-methyl-2-[4-(quinolin-7-ylmethylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]benzonitrile?
The canonical SMILES for 5-methyl-2-[4-(quinolin-7-ylmethylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]benzonitrile is Cc1ccc(N2CCc3ncnc(NCc4ccc5cccnc5c4)c3C2)c(C#N)c1.
What is the InChIKey of 5-methyl-2-[4-(quinolin-7-ylmethylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]benzonitrile?
The InChIKey is PZMBMCKGANNYSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N6/c1-17-4-7-24(20(11-17)13-26)31-10-8-22-21(15-31)25(30-16-29-22)28-14-18-5-6-19-3-2-9-27-23(19)12-18/h2-7,9,11-12,16H,8,10,14-15H2,1H3,(H,28,29,30).
What are the key properties of 5-methyl-2-[4-(quinolin-7-ylmethylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]benzonitrile?
5-methyl-2-[4-(quinolin-7-ylmethylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]benzonitrile has a molecular weight of 406.49 g/mol, XLogP of 4.38, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-[4-(quinolin-7-ylmethylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]benzonitrile is sourced from PubChem (CID 25061364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).