4-N-(1-benzylpiperidin-4-yl)-2-N-(4-methoxyphenyl)-6-pyridin-4-ylpyrimidine-2,4-diamine

C28H30N6O — CID 44526644

IUPAC4-N-(1-benzylpiperidin-4-yl)-2-N-(4-methoxyphenyl)-6-pyridin-4-ylpyrimidine-2,4-diamine
SMILESCOc1ccc(Nc2nc(NC3CCN(Cc4ccccc4)CC3)cc(-c3ccncc3)n2)cc1
InChIInChI=1S/C28H30N6O/c1-35-25-9-7-23(8-10-25)31-28-32-26(22-11-15-29-16-12-22)19-27(33-28)30-24-13-17-34(18-14-24)20-21-5-3-2-4-6-21/h2-12,15-16,19,24H,13-14,17-18,20H2,1H3,(H2,30,31,32,33)
InChIKeyXRMASEIFJFBDMD-UHFFFAOYSA-N
MW466.59 g/mol
LogP5.37
Rot. Bonds8

About 4-N-(1-benzylpiperidin-4-yl)-2-N-(4-methoxyphenyl)-6-pyridin-4-ylpyrimidine-2,4-diamine

4-N-(1-benzylpiperidin-4-yl)-2-N-(4-methoxyphenyl)-6-pyridin-4-ylpyrimidine-2,4-diamine (PubChem CID 44526644) has the molecular formula C28H30N6O and a molecular weight of 466.59 g/mol. Its IUPAC name is 4-N-(1-benzylpiperidin-4-yl)-2-N-(4-methoxyphenyl)-6-pyridin-4-ylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(1-benzylpiperidin-4-yl)-2-N-(4-methoxyphenyl)-6-pyridin-4-ylpyrimidine-2,4-diamine
PubChem CID44526644
Molecular FormulaC28H30N6O
Molecular Weight466.59 g/mol
Exact Mass466.25
IUPAC Name4-N-(1-benzylpiperidin-4-yl)-2-N-(4-methoxyphenyl)-6-pyridin-4-ylpyrimidine-2,4-diamine
SMILESCOc1ccc(Nc2nc(NC3CCN(Cc4ccccc4)CC3)cc(-c3ccncc3)n2)cc1
InChIInChI=1S/C28H30N6O/c1-35-25-9-7-23(8-10-25)31-28-32-26(22-11-15-29-16-12-22)19-27(33-28)30-24-13-17-34(18-14-24)20-21-5-3-2-4-6-21/h2-12,15-16,19,24H,13-14,17-18,20H2,1H3,(H2,30,31,32,33)
InChIKeyXRMASEIFJFBDMD-UHFFFAOYSA-N
XLogP5.37
TPSA75.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.59
LogP ≤ 55.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-N-(1-benzylpiperidin-4-yl)-2-N-(4-methoxyphenyl)-6-pyridin-4-ylpyrimidine-2,4-diamine?
The IUPAC name of 4-N-(1-benzylpiperidin-4-yl)-2-N-(4-methoxyphenyl)-6-pyridin-4-ylpyrimidine-2,4-diamine (CID 44526644) is 4-N-(1-benzylpiperidin-4-yl)-2-N-(4-methoxyphenyl)-6-pyridin-4-ylpyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(1-benzylpiperidin-4-yl)-2-N-(4-methoxyphenyl)-6-pyridin-4-ylpyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(1-benzylpiperidin-4-yl)-2-N-(4-methoxyphenyl)-6-pyridin-4-ylpyrimidine-2,4-diamine is COc1ccc(Nc2nc(NC3CCN(Cc4ccccc4)CC3)cc(-c3ccncc3)n2)cc1.
What is the InChIKey of 4-N-(1-benzylpiperidin-4-yl)-2-N-(4-methoxyphenyl)-6-pyridin-4-ylpyrimidine-2,4-diamine?
The InChIKey is XRMASEIFJFBDMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N6O/c1-35-25-9-7-23(8-10-25)31-28-32-26(22-11-15-29-16-12-22)19-27(33-28)30-24-13-17-34(18-14-24)20-21-5-3-2-4-6-21/h2-12,15-16,19,24H,13-14,17-18,20H2,1H3,(H2,30,31,32,33).
What are the key properties of 4-N-(1-benzylpiperidin-4-yl)-2-N-(4-methoxyphenyl)-6-pyridin-4-ylpyrimidine-2,4-diamine?
4-N-(1-benzylpiperidin-4-yl)-2-N-(4-methoxyphenyl)-6-pyridin-4-ylpyrimidine-2,4-diamine has a molecular weight of 466.59 g/mol, XLogP of 5.37, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(1-benzylpiperidin-4-yl)-2-N-(4-methoxyphenyl)-6-pyridin-4-ylpyrimidine-2,4-diamine is sourced from PubChem (CID 44526644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).