6-chloro-N-[1-(pyridin-4-ylmethyl)piperidin-4-yl]-4-(2,4,6-trimethylphenoxy)pyridin-2-amine

C25H29ClN4O — CID 134137225

IUPAC6-chloro-N-[1-(pyridin-4-ylmethyl)piperidin-4-yl]-4-(2,4,6-trimethylphenoxy)pyridin-2-amine
SMILESCc1cc(C)c(Oc2cc(Cl)nc(NC3CCN(Cc4ccncc4)CC3)c2)c(C)c1
InChIInChI=1S/C25H29ClN4O/c1-17-12-18(2)25(19(3)13-17)31-22-14-23(26)29-24(15-22)28-21-6-10-30(11-7-21)16-20-4-8-27-9-5-20/h4-5,8-9,12-15,21H,6-7,10-11,16H2,1-3H3,(H,28,29)
InChIKeyCALZUVKTPDJKNU-UHFFFAOYSA-N
MW436.99 g/mol
LogP5.92
Rot. Bonds6

About 6-chloro-N-[1-(pyridin-4-ylmethyl)piperidin-4-yl]-4-(2,4,6-trimethylphenoxy)pyridin-2-amine

6-chloro-N-[1-(pyridin-4-ylmethyl)piperidin-4-yl]-4-(2,4,6-trimethylphenoxy)pyridin-2-amine (PubChem CID 134137225) has the molecular formula C25H29ClN4O and a molecular weight of 436.99 g/mol. Its IUPAC name is 6-chloro-N-[1-(pyridin-4-ylmethyl)piperidin-4-yl]-4-(2,4,6-trimethylphenoxy)pyridin-2-amine.

Molecular Properties

Compound Name6-chloro-N-[1-(pyridin-4-ylmethyl)piperidin-4-yl]-4-(2,4,6-trimethylphenoxy)pyridin-2-amine
PubChem CID134137225
Molecular FormulaC25H29ClN4O
Molecular Weight436.99 g/mol
Exact Mass436.20
IUPAC Name6-chloro-N-[1-(pyridin-4-ylmethyl)piperidin-4-yl]-4-(2,4,6-trimethylphenoxy)pyridin-2-amine
SMILESCc1cc(C)c(Oc2cc(Cl)nc(NC3CCN(Cc4ccncc4)CC3)c2)c(C)c1
InChIInChI=1S/C25H29ClN4O/c1-17-12-18(2)25(19(3)13-17)31-22-14-23(26)29-24(15-22)28-21-6-10-30(11-7-21)16-20-4-8-27-9-5-20/h4-5,8-9,12-15,21H,6-7,10-11,16H2,1-3H3,(H,28,29)
InChIKeyCALZUVKTPDJKNU-UHFFFAOYSA-N
XLogP5.92
TPSA50.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.99
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[1-(pyridin-4-ylmethyl)piperidin-4-yl]-4-(2,4,6-trimethylphenoxy)pyridin-2-amine?
The IUPAC name of 6-chloro-N-[1-(pyridin-4-ylmethyl)piperidin-4-yl]-4-(2,4,6-trimethylphenoxy)pyridin-2-amine (CID 134137225) is 6-chloro-N-[1-(pyridin-4-ylmethyl)piperidin-4-yl]-4-(2,4,6-trimethylphenoxy)pyridin-2-amine.
What is the SMILES notation for 6-chloro-N-[1-(pyridin-4-ylmethyl)piperidin-4-yl]-4-(2,4,6-trimethylphenoxy)pyridin-2-amine?
The canonical SMILES for 6-chloro-N-[1-(pyridin-4-ylmethyl)piperidin-4-yl]-4-(2,4,6-trimethylphenoxy)pyridin-2-amine is Cc1cc(C)c(Oc2cc(Cl)nc(NC3CCN(Cc4ccncc4)CC3)c2)c(C)c1.
What is the InChIKey of 6-chloro-N-[1-(pyridin-4-ylmethyl)piperidin-4-yl]-4-(2,4,6-trimethylphenoxy)pyridin-2-amine?
The InChIKey is CALZUVKTPDJKNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClN4O/c1-17-12-18(2)25(19(3)13-17)31-22-14-23(26)29-24(15-22)28-21-6-10-30(11-7-21)16-20-4-8-27-9-5-20/h4-5,8-9,12-15,21H,6-7,10-11,16H2,1-3H3,(H,28,29).
What are the key properties of 6-chloro-N-[1-(pyridin-4-ylmethyl)piperidin-4-yl]-4-(2,4,6-trimethylphenoxy)pyridin-2-amine?
6-chloro-N-[1-(pyridin-4-ylmethyl)piperidin-4-yl]-4-(2,4,6-trimethylphenoxy)pyridin-2-amine has a molecular weight of 436.99 g/mol, XLogP of 5.92, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[1-(pyridin-4-ylmethyl)piperidin-4-yl]-4-(2,4,6-trimethylphenoxy)pyridin-2-amine is sourced from PubChem (CID 134137225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).