1-[4-[[4-(cyclopentylamino)-6-phenylpyrimidin-2-yl]amino]phenyl]cyclobutane-1-carbonitrile

C26H27N5 — CID 46182828

IUPAC1-[4-[[4-(cyclopentylamino)-6-phenylpyrimidin-2-yl]amino]phenyl]cyclobutane-1-carbonitrile
SMILESN#CC1(c2ccc(Nc3nc(NC4CCCC4)cc(-c4ccccc4)n3)cc2)CCC1
InChIInChI=1S/C26H27N5/c27-18-26(15-6-16-26)20-11-13-22(14-12-20)29-25-30-23(19-7-2-1-3-8-19)17-24(31-25)28-21-9-4-5-10-21/h1-3,7-8,11-14,17,21H,4-6,9-10,15-16H2,(H2,28,29,30,31)
InChIKeyJZHCPLSKUUHJJG-UHFFFAOYSA-N
MW409.54 g/mol
LogP6.19
Rot. Bonds6

About 1-[4-[[4-(cyclopentylamino)-6-phenylpyrimidin-2-yl]amino]phenyl]cyclobutane-1-carbonitrile

1-[4-[[4-(cyclopentylamino)-6-phenylpyrimidin-2-yl]amino]phenyl]cyclobutane-1-carbonitrile (PubChem CID 46182828) has the molecular formula C26H27N5 and a molecular weight of 409.54 g/mol. Its IUPAC name is 1-[4-[[4-(cyclopentylamino)-6-phenylpyrimidin-2-yl]amino]phenyl]cyclobutane-1-carbonitrile.

Molecular Properties

Compound Name1-[4-[[4-(cyclopentylamino)-6-phenylpyrimidin-2-yl]amino]phenyl]cyclobutane-1-carbonitrile
PubChem CID46182828
Molecular FormulaC26H27N5
Molecular Weight409.54 g/mol
Exact Mass409.23
IUPAC Name1-[4-[[4-(cyclopentylamino)-6-phenylpyrimidin-2-yl]amino]phenyl]cyclobutane-1-carbonitrile
SMILESN#CC1(c2ccc(Nc3nc(NC4CCCC4)cc(-c4ccccc4)n3)cc2)CCC1
InChIInChI=1S/C26H27N5/c27-18-26(15-6-16-26)20-11-13-22(14-12-20)29-25-30-23(19-7-2-1-3-8-19)17-24(31-25)28-21-9-4-5-10-21/h1-3,7-8,11-14,17,21H,4-6,9-10,15-16H2,(H2,28,29,30,31)
InChIKeyJZHCPLSKUUHJJG-UHFFFAOYSA-N
XLogP6.19
TPSA73.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.54
LogP ≤ 56.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[4-(cyclopentylamino)-6-phenylpyrimidin-2-yl]amino]phenyl]cyclobutane-1-carbonitrile?
The IUPAC name of 1-[4-[[4-(cyclopentylamino)-6-phenylpyrimidin-2-yl]amino]phenyl]cyclobutane-1-carbonitrile (CID 46182828) is 1-[4-[[4-(cyclopentylamino)-6-phenylpyrimidin-2-yl]amino]phenyl]cyclobutane-1-carbonitrile.
What is the SMILES notation for 1-[4-[[4-(cyclopentylamino)-6-phenylpyrimidin-2-yl]amino]phenyl]cyclobutane-1-carbonitrile?
The canonical SMILES for 1-[4-[[4-(cyclopentylamino)-6-phenylpyrimidin-2-yl]amino]phenyl]cyclobutane-1-carbonitrile is N#CC1(c2ccc(Nc3nc(NC4CCCC4)cc(-c4ccccc4)n3)cc2)CCC1.
What is the InChIKey of 1-[4-[[4-(cyclopentylamino)-6-phenylpyrimidin-2-yl]amino]phenyl]cyclobutane-1-carbonitrile?
The InChIKey is JZHCPLSKUUHJJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5/c27-18-26(15-6-16-26)20-11-13-22(14-12-20)29-25-30-23(19-7-2-1-3-8-19)17-24(31-25)28-21-9-4-5-10-21/h1-3,7-8,11-14,17,21H,4-6,9-10,15-16H2,(H2,28,29,30,31).
What are the key properties of 1-[4-[[4-(cyclopentylamino)-6-phenylpyrimidin-2-yl]amino]phenyl]cyclobutane-1-carbonitrile?
1-[4-[[4-(cyclopentylamino)-6-phenylpyrimidin-2-yl]amino]phenyl]cyclobutane-1-carbonitrile has a molecular weight of 409.54 g/mol, XLogP of 6.19, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[4-(cyclopentylamino)-6-phenylpyrimidin-2-yl]amino]phenyl]cyclobutane-1-carbonitrile is sourced from PubChem (CID 46182828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).