3-[3-[4-[(2,4-diamino-6-methylpyrimidin-5-yl)methyl]piperazin-1-yl]phenyl]benzonitrile

C23H25N7 — CID 134135190

IUPAC3-[3-[4-[(2,4-diamino-6-methylpyrimidin-5-yl)methyl]piperazin-1-yl]phenyl]benzonitrile
SMILESCc1nc(N)nc(N)c1CN1CCN(c2cccc(-c3cccc(C#N)c3)c2)CC1
InChIInChI=1S/C23H25N7/c1-16-21(22(25)28-23(26)27-16)15-29-8-10-30(11-9-29)20-7-3-6-19(13-20)18-5-2-4-17(12-18)14-24/h2-7,12-13H,8-11,15H2,1H3,(H4,25,26,27,28)
InChIKeyKKSNKORHYYLJIP-UHFFFAOYSA-N
MW399.50 g/mol
LogP2.81
Rot. Bonds4

About 3-[3-[4-[(2,4-diamino-6-methylpyrimidin-5-yl)methyl]piperazin-1-yl]phenyl]benzonitrile

3-[3-[4-[(2,4-diamino-6-methylpyrimidin-5-yl)methyl]piperazin-1-yl]phenyl]benzonitrile (PubChem CID 134135190) has the molecular formula C23H25N7 and a molecular weight of 399.50 g/mol. Its IUPAC name is 3-[3-[4-[(2,4-diamino-6-methylpyrimidin-5-yl)methyl]piperazin-1-yl]phenyl]benzonitrile.

Molecular Properties

Compound Name3-[3-[4-[(2,4-diamino-6-methylpyrimidin-5-yl)methyl]piperazin-1-yl]phenyl]benzonitrile
PubChem CID134135190
Molecular FormulaC23H25N7
Molecular Weight399.50 g/mol
Exact Mass399.22
IUPAC Name3-[3-[4-[(2,4-diamino-6-methylpyrimidin-5-yl)methyl]piperazin-1-yl]phenyl]benzonitrile
SMILESCc1nc(N)nc(N)c1CN1CCN(c2cccc(-c3cccc(C#N)c3)c2)CC1
InChIInChI=1S/C23H25N7/c1-16-21(22(25)28-23(26)27-16)15-29-8-10-30(11-9-29)20-7-3-6-19(13-20)18-5-2-4-17(12-18)14-24/h2-7,12-13H,8-11,15H2,1H3,(H4,25,26,27,28)
InChIKeyKKSNKORHYYLJIP-UHFFFAOYSA-N
XLogP2.81
TPSA108.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.50
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-[(2,4-diamino-6-methylpyrimidin-5-yl)methyl]piperazin-1-yl]phenyl]benzonitrile?
The IUPAC name of 3-[3-[4-[(2,4-diamino-6-methylpyrimidin-5-yl)methyl]piperazin-1-yl]phenyl]benzonitrile (CID 134135190) is 3-[3-[4-[(2,4-diamino-6-methylpyrimidin-5-yl)methyl]piperazin-1-yl]phenyl]benzonitrile.
What is the SMILES notation for 3-[3-[4-[(2,4-diamino-6-methylpyrimidin-5-yl)methyl]piperazin-1-yl]phenyl]benzonitrile?
The canonical SMILES for 3-[3-[4-[(2,4-diamino-6-methylpyrimidin-5-yl)methyl]piperazin-1-yl]phenyl]benzonitrile is Cc1nc(N)nc(N)c1CN1CCN(c2cccc(-c3cccc(C#N)c3)c2)CC1.
What is the InChIKey of 3-[3-[4-[(2,4-diamino-6-methylpyrimidin-5-yl)methyl]piperazin-1-yl]phenyl]benzonitrile?
The InChIKey is KKSNKORHYYLJIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N7/c1-16-21(22(25)28-23(26)27-16)15-29-8-10-30(11-9-29)20-7-3-6-19(13-20)18-5-2-4-17(12-18)14-24/h2-7,12-13H,8-11,15H2,1H3,(H4,25,26,27,28).
What are the key properties of 3-[3-[4-[(2,4-diamino-6-methylpyrimidin-5-yl)methyl]piperazin-1-yl]phenyl]benzonitrile?
3-[3-[4-[(2,4-diamino-6-methylpyrimidin-5-yl)methyl]piperazin-1-yl]phenyl]benzonitrile has a molecular weight of 399.50 g/mol, XLogP of 2.81, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-[(2,4-diamino-6-methylpyrimidin-5-yl)methyl]piperazin-1-yl]phenyl]benzonitrile is sourced from PubChem (CID 134135190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).