3-[5-amino-6-[[3-[5-(2-piperazin-1-ylethoxy)pyrimidin-2-yl]phenyl]methylamino]pyrazin-2-yl]benzonitrile

C28H29N9O — CID 130351524

IUPAC3-[5-amino-6-[[3-[5-(2-piperazin-1-ylethoxy)pyrimidin-2-yl]phenyl]methylamino]pyrazin-2-yl]benzonitrile
SMILESN#Cc1cccc(-c2cnc(N)c(NCc3cccc(-c4ncc(OCCN5CCNCC5)cn4)c3)n2)c1
InChIInChI=1S/C28H29N9O/c29-15-20-3-1-5-22(13-20)25-19-32-26(30)28(36-25)33-16-21-4-2-6-23(14-21)27-34-17-24(18-35-27)38-12-11-37-9-7-31-8-10-37/h1-6,13-14,17-19,31H,7-12,16H2,(H2,30,32)(H,33,36)
InChIKeySQCRCQNATYYIOG-UHFFFAOYSA-N
MW507.60 g/mol
LogP2.95
Rot. Bonds9

About 3-[5-amino-6-[[3-[5-(2-piperazin-1-ylethoxy)pyrimidin-2-yl]phenyl]methylamino]pyrazin-2-yl]benzonitrile

3-[5-amino-6-[[3-[5-(2-piperazin-1-ylethoxy)pyrimidin-2-yl]phenyl]methylamino]pyrazin-2-yl]benzonitrile (PubChem CID 130351524) has the molecular formula C28H29N9O and a molecular weight of 507.60 g/mol. Its IUPAC name is 3-[5-amino-6-[[3-[5-(2-piperazin-1-ylethoxy)pyrimidin-2-yl]phenyl]methylamino]pyrazin-2-yl]benzonitrile.

Molecular Properties

Compound Name3-[5-amino-6-[[3-[5-(2-piperazin-1-ylethoxy)pyrimidin-2-yl]phenyl]methylamino]pyrazin-2-yl]benzonitrile
PubChem CID130351524
Molecular FormulaC28H29N9O
Molecular Weight507.60 g/mol
Exact Mass507.25
IUPAC Name3-[5-amino-6-[[3-[5-(2-piperazin-1-ylethoxy)pyrimidin-2-yl]phenyl]methylamino]pyrazin-2-yl]benzonitrile
SMILESN#Cc1cccc(-c2cnc(N)c(NCc3cccc(-c4ncc(OCCN5CCNCC5)cn4)c3)n2)c1
InChIInChI=1S/C28H29N9O/c29-15-20-3-1-5-22(13-20)25-19-32-26(30)28(36-25)33-16-21-4-2-6-23(14-21)27-34-17-24(18-35-27)38-12-11-37-9-7-31-8-10-37/h1-6,13-14,17-19,31H,7-12,16H2,(H2,30,32)(H,33,36)
InChIKeySQCRCQNATYYIOG-UHFFFAOYSA-N
XLogP2.95
TPSA137.90 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.60
LogP ≤ 52.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 3-[5-amino-6-[[3-[5-(2-piperazin-1-ylethoxy)pyrimidin-2-yl]phenyl]methylamino]pyrazin-2-yl]benzonitrile?
The IUPAC name of 3-[5-amino-6-[[3-[5-(2-piperazin-1-ylethoxy)pyrimidin-2-yl]phenyl]methylamino]pyrazin-2-yl]benzonitrile (CID 130351524) is 3-[5-amino-6-[[3-[5-(2-piperazin-1-ylethoxy)pyrimidin-2-yl]phenyl]methylamino]pyrazin-2-yl]benzonitrile.
What is the SMILES notation for 3-[5-amino-6-[[3-[5-(2-piperazin-1-ylethoxy)pyrimidin-2-yl]phenyl]methylamino]pyrazin-2-yl]benzonitrile?
The canonical SMILES for 3-[5-amino-6-[[3-[5-(2-piperazin-1-ylethoxy)pyrimidin-2-yl]phenyl]methylamino]pyrazin-2-yl]benzonitrile is N#Cc1cccc(-c2cnc(N)c(NCc3cccc(-c4ncc(OCCN5CCNCC5)cn4)c3)n2)c1.
What is the InChIKey of 3-[5-amino-6-[[3-[5-(2-piperazin-1-ylethoxy)pyrimidin-2-yl]phenyl]methylamino]pyrazin-2-yl]benzonitrile?
The InChIKey is SQCRCQNATYYIOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N9O/c29-15-20-3-1-5-22(13-20)25-19-32-26(30)28(36-25)33-16-21-4-2-6-23(14-21)27-34-17-24(18-35-27)38-12-11-37-9-7-31-8-10-37/h1-6,13-14,17-19,31H,7-12,16H2,(H2,30,32)(H,33,36).
What are the key properties of 3-[5-amino-6-[[3-[5-(2-piperazin-1-ylethoxy)pyrimidin-2-yl]phenyl]methylamino]pyrazin-2-yl]benzonitrile?
3-[5-amino-6-[[3-[5-(2-piperazin-1-ylethoxy)pyrimidin-2-yl]phenyl]methylamino]pyrazin-2-yl]benzonitrile has a molecular weight of 507.60 g/mol, XLogP of 2.95, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-amino-6-[[3-[5-(2-piperazin-1-ylethoxy)pyrimidin-2-yl]phenyl]methylamino]pyrazin-2-yl]benzonitrile is sourced from PubChem (CID 130351524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).