4-[[6-[4-(piperazine-1-carbonyl)phenyl]pyrido[3,2-d]pyrimidin-4-yl]amino]benzonitrile

C25H21N7O — CID 151905504

IUPAC4-[[6-[4-(piperazine-1-carbonyl)phenyl]pyrido[3,2-d]pyrimidin-4-yl]amino]benzonitrile
SMILESN#Cc1ccc(Nc2ncnc3ccc(-c4ccc(C(=O)N5CCNCC5)cc4)nc23)cc1
InChIInChI=1S/C25H21N7O/c26-15-17-1-7-20(8-2-17)30-24-23-22(28-16-29-24)10-9-21(31-23)18-3-5-19(6-4-18)25(33)32-13-11-27-12-14-32/h1-10,16,27H,11-14H2,(H,28,29,30)
InChIKeySTQNTZGKYOJTGA-UHFFFAOYSA-N
MW435.49 g/mol
LogP3.35
Rot. Bonds4

About 4-[[6-[4-(piperazine-1-carbonyl)phenyl]pyrido[3,2-d]pyrimidin-4-yl]amino]benzonitrile

4-[[6-[4-(piperazine-1-carbonyl)phenyl]pyrido[3,2-d]pyrimidin-4-yl]amino]benzonitrile (PubChem CID 151905504) has the molecular formula C25H21N7O and a molecular weight of 435.49 g/mol. Its IUPAC name is 4-[[6-[4-(piperazine-1-carbonyl)phenyl]pyrido[3,2-d]pyrimidin-4-yl]amino]benzonitrile.

Molecular Properties

Compound Name4-[[6-[4-(piperazine-1-carbonyl)phenyl]pyrido[3,2-d]pyrimidin-4-yl]amino]benzonitrile
PubChem CID151905504
Molecular FormulaC25H21N7O
Molecular Weight435.49 g/mol
Exact Mass435.18
IUPAC Name4-[[6-[4-(piperazine-1-carbonyl)phenyl]pyrido[3,2-d]pyrimidin-4-yl]amino]benzonitrile
SMILESN#Cc1ccc(Nc2ncnc3ccc(-c4ccc(C(=O)N5CCNCC5)cc4)nc23)cc1
InChIInChI=1S/C25H21N7O/c26-15-17-1-7-20(8-2-17)30-24-23-22(28-16-29-24)10-9-21(31-23)18-3-5-19(6-4-18)25(33)32-13-11-27-12-14-32/h1-10,16,27H,11-14H2,(H,28,29,30)
InChIKeySTQNTZGKYOJTGA-UHFFFAOYSA-N
XLogP3.35
TPSA106.83 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.49
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[6-[4-(piperazine-1-carbonyl)phenyl]pyrido[3,2-d]pyrimidin-4-yl]amino]benzonitrile?
The IUPAC name of 4-[[6-[4-(piperazine-1-carbonyl)phenyl]pyrido[3,2-d]pyrimidin-4-yl]amino]benzonitrile (CID 151905504) is 4-[[6-[4-(piperazine-1-carbonyl)phenyl]pyrido[3,2-d]pyrimidin-4-yl]amino]benzonitrile.
What is the SMILES notation for 4-[[6-[4-(piperazine-1-carbonyl)phenyl]pyrido[3,2-d]pyrimidin-4-yl]amino]benzonitrile?
The canonical SMILES for 4-[[6-[4-(piperazine-1-carbonyl)phenyl]pyrido[3,2-d]pyrimidin-4-yl]amino]benzonitrile is N#Cc1ccc(Nc2ncnc3ccc(-c4ccc(C(=O)N5CCNCC5)cc4)nc23)cc1.
What is the InChIKey of 4-[[6-[4-(piperazine-1-carbonyl)phenyl]pyrido[3,2-d]pyrimidin-4-yl]amino]benzonitrile?
The InChIKey is STQNTZGKYOJTGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N7O/c26-15-17-1-7-20(8-2-17)30-24-23-22(28-16-29-24)10-9-21(31-23)18-3-5-19(6-4-18)25(33)32-13-11-27-12-14-32/h1-10,16,27H,11-14H2,(H,28,29,30).
What are the key properties of 4-[[6-[4-(piperazine-1-carbonyl)phenyl]pyrido[3,2-d]pyrimidin-4-yl]amino]benzonitrile?
4-[[6-[4-(piperazine-1-carbonyl)phenyl]pyrido[3,2-d]pyrimidin-4-yl]amino]benzonitrile has a molecular weight of 435.49 g/mol, XLogP of 3.35, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-[4-(piperazine-1-carbonyl)phenyl]pyrido[3,2-d]pyrimidin-4-yl]amino]benzonitrile is sourced from PubChem (CID 151905504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).