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

C23H18ClN7 — CID 25061103

IUPAC5-chloro-2-[4-(quinoxalin-6-ylmethylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]benzonitrile
SMILESN#Cc1cc(Cl)ccc1N1CCc2ncnc(NCc3ccc4nccnc4c3)c2C1
InChIInChI=1S/C23H18ClN7/c24-17-2-4-22(16(10-17)11-25)31-8-5-19-18(13-31)23(30-14-29-19)28-12-15-1-3-20-21(9-15)27-7-6-26-20/h1-4,6-7,9-10,14H,5,8,12-13H2,(H,28,29,30)
InChIKeyOYIXTVJLUHMRDZ-UHFFFAOYSA-N
MW427.90 g/mol
LogP4.12
Rot. Bonds4

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

5-chloro-2-[4-(quinoxalin-6-ylmethylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]benzonitrile (PubChem CID 25061103) has the molecular formula C23H18ClN7 and a molecular weight of 427.90 g/mol. Its IUPAC name is 5-chloro-2-[4-(quinoxalin-6-ylmethylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]benzonitrile.

Molecular Properties

Compound Name5-chloro-2-[4-(quinoxalin-6-ylmethylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]benzonitrile
PubChem CID25061103
Molecular FormulaC23H18ClN7
Molecular Weight427.90 g/mol
Exact Mass427.13
IUPAC Name5-chloro-2-[4-(quinoxalin-6-ylmethylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]benzonitrile
SMILESN#Cc1cc(Cl)ccc1N1CCc2ncnc(NCc3ccc4nccnc4c3)c2C1
InChIInChI=1S/C23H18ClN7/c24-17-2-4-22(16(10-17)11-25)31-8-5-19-18(13-31)23(30-14-29-19)28-12-15-1-3-20-21(9-15)27-7-6-26-20/h1-4,6-7,9-10,14H,5,8,12-13H2,(H,28,29,30)
InChIKeyOYIXTVJLUHMRDZ-UHFFFAOYSA-N
XLogP4.12
TPSA90.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.90
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[4-(quinoxalin-6-ylmethylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]benzonitrile?
The IUPAC name of 5-chloro-2-[4-(quinoxalin-6-ylmethylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]benzonitrile (CID 25061103) is 5-chloro-2-[4-(quinoxalin-6-ylmethylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]benzonitrile.
What is the SMILES notation for 5-chloro-2-[4-(quinoxalin-6-ylmethylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]benzonitrile?
The canonical SMILES for 5-chloro-2-[4-(quinoxalin-6-ylmethylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]benzonitrile is N#Cc1cc(Cl)ccc1N1CCc2ncnc(NCc3ccc4nccnc4c3)c2C1.
What is the InChIKey of 5-chloro-2-[4-(quinoxalin-6-ylmethylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]benzonitrile?
The InChIKey is OYIXTVJLUHMRDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClN7/c24-17-2-4-22(16(10-17)11-25)31-8-5-19-18(13-31)23(30-14-29-19)28-12-15-1-3-20-21(9-15)27-7-6-26-20/h1-4,6-7,9-10,14H,5,8,12-13H2,(H,28,29,30).
What are the key properties of 5-chloro-2-[4-(quinoxalin-6-ylmethylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]benzonitrile?
5-chloro-2-[4-(quinoxalin-6-ylmethylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]benzonitrile has a molecular weight of 427.90 g/mol, XLogP of 4.12, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[4-(quinoxalin-6-ylmethylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]benzonitrile is sourced from PubChem (CID 25061103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).