4-[[4-(cyclopentylamino)-6-phenylpyrimidin-2-yl]amino]benzonitrile

C22H21N5 — CID 112934407

IUPAC4-[[4-(cyclopentylamino)-6-phenylpyrimidin-2-yl]amino]benzonitrile
SMILESN#Cc1ccc(Nc2nc(NC3CCCC3)cc(-c3ccccc3)n2)cc1
InChIInChI=1S/C22H21N5/c23-15-16-10-12-19(13-11-16)25-22-26-20(17-6-2-1-3-7-17)14-21(27-22)24-18-8-4-5-9-18/h1-3,6-7,10-14,18H,4-5,8-9H2,(H2,24,25,26,27)
InChIKeyUDEBAWIDKVBKDV-UHFFFAOYSA-N
MW355.45 g/mol
LogP5.11
Rot. Bonds5

About 4-[[4-(cyclopentylamino)-6-phenylpyrimidin-2-yl]amino]benzonitrile

4-[[4-(cyclopentylamino)-6-phenylpyrimidin-2-yl]amino]benzonitrile (PubChem CID 112934407) has the molecular formula C22H21N5 and a molecular weight of 355.45 g/mol. Its IUPAC name is 4-[[4-(cyclopentylamino)-6-phenylpyrimidin-2-yl]amino]benzonitrile.

Molecular Properties

Compound Name4-[[4-(cyclopentylamino)-6-phenylpyrimidin-2-yl]amino]benzonitrile
PubChem CID112934407
Molecular FormulaC22H21N5
Molecular Weight355.45 g/mol
Exact Mass355.18
IUPAC Name4-[[4-(cyclopentylamino)-6-phenylpyrimidin-2-yl]amino]benzonitrile
SMILESN#Cc1ccc(Nc2nc(NC3CCCC3)cc(-c3ccccc3)n2)cc1
InChIInChI=1S/C22H21N5/c23-15-16-10-12-19(13-11-16)25-22-26-20(17-6-2-1-3-7-17)14-21(27-22)24-18-8-4-5-9-18/h1-3,6-7,10-14,18H,4-5,8-9H2,(H2,24,25,26,27)
InChIKeyUDEBAWIDKVBKDV-UHFFFAOYSA-N
XLogP5.11
TPSA73.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.45
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-[[4-(cyclopentylamino)-6-phenylpyrimidin-2-yl]amino]phenyl]cyclobutane-1-carbonitrile
CID 46182828
N-[4-[[4-(cyclopentylamino)-6-phenylpyrimidin-2-yl]amino]phenyl]acetamide
CID 112934396
4-[[4-(oxolan-2-ylmethylamino)-6-phenylpyrimidin-2-yl]amino]benzonitrile
CID 112935685
4-[[4-phenyl-6-(propylamino)pyrimidin-2-yl]amino]benzonitrile
CID 112932494
4-[[5-(cyclopentylamino)-1,2,4-triazin-3-yl]amino]benzonitrile
CID 112941608
4-[[6-(cyclopropylamino)-2-phenylpyrimidin-4-yl]amino]benzonitrile
CID 112879566
4-[[4-phenyl-6-(pyridin-4-ylmethylamino)pyrimidin-2-yl]amino]benzonitrile
CID 112937400
4-[[5-(cycloheptylamino)-1,2,4-triazin-3-yl]amino]benzonitrile
CID 112959244
4-[[6-phenyl-2-(propylamino)pyrimidin-4-yl]amino]benzonitrile
CID 112932629
4-N-cyclopentyl-2-N-(5-methyl-1,2-oxazol-3-yl)-6-phenylpyrimidine-2,4-diamine
CID 112934408
2-N-(1,3-benzodioxol-5-yl)-4-N-cyclopropyl-6-phenylpyrimidine-2,4-diamine
CID 112933059
4-[[2-(butylamino)-6-phenylpyrimidin-4-yl]amino]benzonitrile
CID 112933699

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(cyclopentylamino)-6-phenylpyrimidin-2-yl]amino]benzonitrile?
The IUPAC name of 4-[[4-(cyclopentylamino)-6-phenylpyrimidin-2-yl]amino]benzonitrile (CID 112934407) is 4-[[4-(cyclopentylamino)-6-phenylpyrimidin-2-yl]amino]benzonitrile.
What is the SMILES notation for 4-[[4-(cyclopentylamino)-6-phenylpyrimidin-2-yl]amino]benzonitrile?
The canonical SMILES for 4-[[4-(cyclopentylamino)-6-phenylpyrimidin-2-yl]amino]benzonitrile is N#Cc1ccc(Nc2nc(NC3CCCC3)cc(-c3ccccc3)n2)cc1.
What is the InChIKey of 4-[[4-(cyclopentylamino)-6-phenylpyrimidin-2-yl]amino]benzonitrile?
The InChIKey is UDEBAWIDKVBKDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5/c23-15-16-10-12-19(13-11-16)25-22-26-20(17-6-2-1-3-7-17)14-21(27-22)24-18-8-4-5-9-18/h1-3,6-7,10-14,18H,4-5,8-9H2,(H2,24,25,26,27).
What are the key properties of 4-[[4-(cyclopentylamino)-6-phenylpyrimidin-2-yl]amino]benzonitrile?
4-[[4-(cyclopentylamino)-6-phenylpyrimidin-2-yl]amino]benzonitrile has a molecular weight of 355.45 g/mol, XLogP of 5.11, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(cyclopentylamino)-6-phenylpyrimidin-2-yl]amino]benzonitrile is sourced from PubChem (CID 112934407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).