4-N-[5-chloro-4-[6-[[(2R,6S)-2,6-dimethyloxan-4-yl]methylamino]-2-pyridinyl]-2-pyridinyl]cyclohexane-1,4-diamine

C24H34ClN5O — CID 50906824

IUPAC4-N-[5-chloro-4-[6-[[(2R,6S)-2,6-dimethyloxan-4-yl]methylamino]-2-pyridinyl]-2-pyridinyl]cyclohexane-1,4-diamine
SMILESC[C@@H]1CC(CNc2cccc(-c3cc(NC4CCC(N)CC4)ncc3Cl)n2)C[C@H](C)O1
InChIInChI=1S/C24H34ClN5O/c1-15-10-17(11-16(2)31-15)13-27-23-5-3-4-22(30-23)20-12-24(28-14-21(20)25)29-19-8-6-18(26)7-9-19/h3-5,12,14-19H,6-11,13,26H2,1-2H3,(H,27,30)(H,28,29)/t15-,16+,17?,18?,19?
InChIKeyZOZYLYIMEXJKIZ-TUCTXEBGSA-N
MW444.02 g/mol
LogP5.09
Rot. Bonds6

About 4-N-[5-chloro-4-[6-[[(2R,6S)-2,6-dimethyloxan-4-yl]methylamino]-2-pyridinyl]-2-pyridinyl]cyclohexane-1,4-diamine

4-N-[5-chloro-4-[6-[[(2R,6S)-2,6-dimethyloxan-4-yl]methylamino]-2-pyridinyl]-2-pyridinyl]cyclohexane-1,4-diamine (PubChem CID 50906824) has the molecular formula C24H34ClN5O and a molecular weight of 444.02 g/mol. Its IUPAC name is 4-N-[5-chloro-4-[6-[[(2R,6S)-2,6-dimethyloxan-4-yl]methylamino]-2-pyridinyl]-2-pyridinyl]cyclohexane-1,4-diamine.

Molecular Properties

Compound Name4-N-[5-chloro-4-[6-[[(2R,6S)-2,6-dimethyloxan-4-yl]methylamino]-2-pyridinyl]-2-pyridinyl]cyclohexane-1,4-diamine
PubChem CID50906824
Molecular FormulaC24H34ClN5O
Molecular Weight444.02 g/mol
Exact Mass443.25
IUPAC Name4-N-[5-chloro-4-[6-[[(2R,6S)-2,6-dimethyloxan-4-yl]methylamino]-2-pyridinyl]-2-pyridinyl]cyclohexane-1,4-diamine
SMILESC[C@@H]1CC(CNc2cccc(-c3cc(NC4CCC(N)CC4)ncc3Cl)n2)C[C@H](C)O1
InChIInChI=1S/C24H34ClN5O/c1-15-10-17(11-16(2)31-15)13-27-23-5-3-4-22(30-23)20-12-24(28-14-21(20)25)29-19-8-6-18(26)7-9-19/h3-5,12,14-19H,6-11,13,26H2,1-2H3,(H,27,30)(H,28,29)/t15-,16+,17?,18?,19?
InChIKeyZOZYLYIMEXJKIZ-TUCTXEBGSA-N
XLogP5.09
TPSA85.09 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.02
LogP ≤ 55.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 4-N-[5-chloro-4-[6-[[(2R,6S)-2,6-dimethyloxan-4-yl]methylamino]-2-pyridinyl]-2-pyridinyl]cyclohexane-1,4-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-N-[5-chloro-4-[6-[[(2R,6S)-2,6-dimethyloxan-4-yl]methylamino]-2-pyridinyl]-2-pyridinyl]cyclohexane-1,4-diamine?
The IUPAC name of 4-N-[5-chloro-4-[6-[[(2R,6S)-2,6-dimethyloxan-4-yl]methylamino]-2-pyridinyl]-2-pyridinyl]cyclohexane-1,4-diamine (CID 50906824) is 4-N-[5-chloro-4-[6-[[(2R,6S)-2,6-dimethyloxan-4-yl]methylamino]-2-pyridinyl]-2-pyridinyl]cyclohexane-1,4-diamine.
What is the SMILES notation for 4-N-[5-chloro-4-[6-[[(2R,6S)-2,6-dimethyloxan-4-yl]methylamino]-2-pyridinyl]-2-pyridinyl]cyclohexane-1,4-diamine?
The canonical SMILES for 4-N-[5-chloro-4-[6-[[(2R,6S)-2,6-dimethyloxan-4-yl]methylamino]-2-pyridinyl]-2-pyridinyl]cyclohexane-1,4-diamine is C[C@@H]1CC(CNc2cccc(-c3cc(NC4CCC(N)CC4)ncc3Cl)n2)C[C@H](C)O1.
What is the InChIKey of 4-N-[5-chloro-4-[6-[[(2R,6S)-2,6-dimethyloxan-4-yl]methylamino]-2-pyridinyl]-2-pyridinyl]cyclohexane-1,4-diamine?
The InChIKey is ZOZYLYIMEXJKIZ-TUCTXEBGSA-N. The full InChI is InChI=1S/C24H34ClN5O/c1-15-10-17(11-16(2)31-15)13-27-23-5-3-4-22(30-23)20-12-24(28-14-21(20)25)29-19-8-6-18(26)7-9-19/h3-5,12,14-19H,6-11,13,26H2,1-2H3,(H,27,30)(H,28,29)/t15-,16+,17?,18?,19?.
What are the key properties of 4-N-[5-chloro-4-[6-[[(2R,6S)-2,6-dimethyloxan-4-yl]methylamino]-2-pyridinyl]-2-pyridinyl]cyclohexane-1,4-diamine?
4-N-[5-chloro-4-[6-[[(2R,6S)-2,6-dimethyloxan-4-yl]methylamino]-2-pyridinyl]-2-pyridinyl]cyclohexane-1,4-diamine has a molecular weight of 444.02 g/mol, XLogP of 5.09, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[5-chloro-4-[6-[[(2R,6S)-2,6-dimethyloxan-4-yl]methylamino]-2-pyridinyl]-2-pyridinyl]cyclohexane-1,4-diamine is sourced from PubChem (CID 50906824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).