4-(4-aminopiperidin-1-yl)-5-(3,5-dimethylphenyl)-N-[(3,5-dimethylphenyl)methyl]pyridin-3-amine

C27H34N4 — CID 90070268

IUPAC4-(4-aminopiperidin-1-yl)-5-(3,5-dimethylphenyl)-N-[(3,5-dimethylphenyl)methyl]pyridin-3-amine
SMILESCc1cc(C)cc(CNc2cncc(-c3cc(C)cc(C)c3)c2N2CCC(N)CC2)c1
InChIInChI=1S/C27H34N4/c1-18-9-19(2)12-22(11-18)15-30-26-17-29-16-25(23-13-20(3)10-21(4)14-23)27(26)31-7-5-24(28)6-8-31/h9-14,16-17,24,30H,5-8,15,28H2,1-4H3
InChIKeyQPQMQFZMLUNQRH-UHFFFAOYSA-N
MW414.60 g/mol
LogP5.52
Rot. Bonds5

About 4-(4-aminopiperidin-1-yl)-5-(3,5-dimethylphenyl)-N-[(3,5-dimethylphenyl)methyl]pyridin-3-amine

4-(4-aminopiperidin-1-yl)-5-(3,5-dimethylphenyl)-N-[(3,5-dimethylphenyl)methyl]pyridin-3-amine (PubChem CID 90070268) has the molecular formula C27H34N4 and a molecular weight of 414.60 g/mol. Its IUPAC name is 4-(4-aminopiperidin-1-yl)-5-(3,5-dimethylphenyl)-N-[(3,5-dimethylphenyl)methyl]pyridin-3-amine.

Molecular Properties

Compound Name4-(4-aminopiperidin-1-yl)-5-(3,5-dimethylphenyl)-N-[(3,5-dimethylphenyl)methyl]pyridin-3-amine
PubChem CID90070268
Molecular FormulaC27H34N4
Molecular Weight414.60 g/mol
Exact Mass414.28
IUPAC Name4-(4-aminopiperidin-1-yl)-5-(3,5-dimethylphenyl)-N-[(3,5-dimethylphenyl)methyl]pyridin-3-amine
SMILESCc1cc(C)cc(CNc2cncc(-c3cc(C)cc(C)c3)c2N2CCC(N)CC2)c1
InChIInChI=1S/C27H34N4/c1-18-9-19(2)12-22(11-18)15-30-26-17-29-16-25(23-13-20(3)10-21(4)14-23)27(26)31-7-5-24(28)6-8-31/h9-14,16-17,24,30H,5-8,15,28H2,1-4H3
InChIKeyQPQMQFZMLUNQRH-UHFFFAOYSA-N
XLogP5.52
TPSA54.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.60
LogP ≤ 55.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(4-aminopiperidin-1-yl)-5-(3,5-dimethylphenyl)-N-[(3,5-dimethylphenyl)methyl]pyridin-3-amine?
The IUPAC name of 4-(4-aminopiperidin-1-yl)-5-(3,5-dimethylphenyl)-N-[(3,5-dimethylphenyl)methyl]pyridin-3-amine (CID 90070268) is 4-(4-aminopiperidin-1-yl)-5-(3,5-dimethylphenyl)-N-[(3,5-dimethylphenyl)methyl]pyridin-3-amine.
What is the SMILES notation for 4-(4-aminopiperidin-1-yl)-5-(3,5-dimethylphenyl)-N-[(3,5-dimethylphenyl)methyl]pyridin-3-amine?
The canonical SMILES for 4-(4-aminopiperidin-1-yl)-5-(3,5-dimethylphenyl)-N-[(3,5-dimethylphenyl)methyl]pyridin-3-amine is Cc1cc(C)cc(CNc2cncc(-c3cc(C)cc(C)c3)c2N2CCC(N)CC2)c1.
What is the InChIKey of 4-(4-aminopiperidin-1-yl)-5-(3,5-dimethylphenyl)-N-[(3,5-dimethylphenyl)methyl]pyridin-3-amine?
The InChIKey is QPQMQFZMLUNQRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N4/c1-18-9-19(2)12-22(11-18)15-30-26-17-29-16-25(23-13-20(3)10-21(4)14-23)27(26)31-7-5-24(28)6-8-31/h9-14,16-17,24,30H,5-8,15,28H2,1-4H3.
What are the key properties of 4-(4-aminopiperidin-1-yl)-5-(3,5-dimethylphenyl)-N-[(3,5-dimethylphenyl)methyl]pyridin-3-amine?
4-(4-aminopiperidin-1-yl)-5-(3,5-dimethylphenyl)-N-[(3,5-dimethylphenyl)methyl]pyridin-3-amine has a molecular weight of 414.60 g/mol, XLogP of 5.52, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-aminopiperidin-1-yl)-5-(3,5-dimethylphenyl)-N-[(3,5-dimethylphenyl)methyl]pyridin-3-amine is sourced from PubChem (CID 90070268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).