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

C24H34ClN5O — CID 50906393

IUPAC4-N-[5-chloro-4-[6-[[(4R)-2,2-dimethyloxan-4-yl]methylamino]-2-pyridinyl]-2-pyridinyl]cyclohexane-1,4-diamine
SMILESCC1(C)C[C@H](CNc2cccc(-c3cc(NC4CCC(N)CC4)ncc3Cl)n2)CCO1
InChIInChI=1S/C24H34ClN5O/c1-24(2)13-16(10-11-31-24)14-27-22-5-3-4-21(30-22)19-12-23(28-15-20(19)25)29-18-8-6-17(26)7-9-18/h3-5,12,15-18H,6-11,13-14,26H2,1-2H3,(H,27,30)(H,28,29)/t16-,17?,18?/m1/s1
InChIKeySIXWNROIJWKGBA-WWDZGPRUSA-N
MW444.02 g/mol
LogP5.10
Rot. Bonds6

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

4-N-[5-chloro-4-[6-[[(4R)-2,2-dimethyloxan-4-yl]methylamino]-2-pyridinyl]-2-pyridinyl]cyclohexane-1,4-diamine (PubChem CID 50906393) has the molecular formula C24H34ClN5O and a molecular weight of 444.02 g/mol. Its IUPAC name is 4-N-[5-chloro-4-[6-[[(4R)-2,2-dimethyloxan-4-yl]methylamino]-2-pyridinyl]-2-pyridinyl]cyclohexane-1,4-diamine.

Molecular Properties

Compound Name4-N-[5-chloro-4-[6-[[(4R)-2,2-dimethyloxan-4-yl]methylamino]-2-pyridinyl]-2-pyridinyl]cyclohexane-1,4-diamine
PubChem CID50906393
Molecular FormulaC24H34ClN5O
Molecular Weight444.02 g/mol
Exact Mass443.25
IUPAC Name4-N-[5-chloro-4-[6-[[(4R)-2,2-dimethyloxan-4-yl]methylamino]-2-pyridinyl]-2-pyridinyl]cyclohexane-1,4-diamine
SMILESCC1(C)C[C@H](CNc2cccc(-c3cc(NC4CCC(N)CC4)ncc3Cl)n2)CCO1
InChIInChI=1S/C24H34ClN5O/c1-24(2)13-16(10-11-31-24)14-27-22-5-3-4-21(30-22)19-12-23(28-15-20(19)25)29-18-8-6-17(26)7-9-18/h3-5,12,15-18H,6-11,13-14,26H2,1-2H3,(H,27,30)(H,28,29)/t16-,17?,18?/m1/s1
InChIKeySIXWNROIJWKGBA-WWDZGPRUSA-N
XLogP5.10
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 ≤ 55.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-N-[5-chloro-4-[6-[[(4R)-2,2-dimethyloxan-4-yl]methylamino]-2-pyridinyl]-2-pyridinyl]cyclohexane-1,4-diamine?
The IUPAC name of 4-N-[5-chloro-4-[6-[[(4R)-2,2-dimethyloxan-4-yl]methylamino]-2-pyridinyl]-2-pyridinyl]cyclohexane-1,4-diamine (CID 50906393) is 4-N-[5-chloro-4-[6-[[(4R)-2,2-dimethyloxan-4-yl]methylamino]-2-pyridinyl]-2-pyridinyl]cyclohexane-1,4-diamine.
What is the SMILES notation for 4-N-[5-chloro-4-[6-[[(4R)-2,2-dimethyloxan-4-yl]methylamino]-2-pyridinyl]-2-pyridinyl]cyclohexane-1,4-diamine?
The canonical SMILES for 4-N-[5-chloro-4-[6-[[(4R)-2,2-dimethyloxan-4-yl]methylamino]-2-pyridinyl]-2-pyridinyl]cyclohexane-1,4-diamine is CC1(C)C[C@H](CNc2cccc(-c3cc(NC4CCC(N)CC4)ncc3Cl)n2)CCO1.
What is the InChIKey of 4-N-[5-chloro-4-[6-[[(4R)-2,2-dimethyloxan-4-yl]methylamino]-2-pyridinyl]-2-pyridinyl]cyclohexane-1,4-diamine?
The InChIKey is SIXWNROIJWKGBA-WWDZGPRUSA-N. The full InChI is InChI=1S/C24H34ClN5O/c1-24(2)13-16(10-11-31-24)14-27-22-5-3-4-21(30-22)19-12-23(28-15-20(19)25)29-18-8-6-17(26)7-9-18/h3-5,12,15-18H,6-11,13-14,26H2,1-2H3,(H,27,30)(H,28,29)/t16-,17?,18?/m1/s1.
What are the key properties of 4-N-[5-chloro-4-[6-[[(4R)-2,2-dimethyloxan-4-yl]methylamino]-2-pyridinyl]-2-pyridinyl]cyclohexane-1,4-diamine?
4-N-[5-chloro-4-[6-[[(4R)-2,2-dimethyloxan-4-yl]methylamino]-2-pyridinyl]-2-pyridinyl]cyclohexane-1,4-diamine has a molecular weight of 444.02 g/mol, XLogP of 5.10, 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-[[(4R)-2,2-dimethyloxan-4-yl]methylamino]-2-pyridinyl]-2-pyridinyl]cyclohexane-1,4-diamine is sourced from PubChem (CID 50906393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).