4-N-[4-[3-bromo-6-(oxan-4-ylmethylamino)-2-pyridinyl]-5-chloro-2-pyridinyl]cyclohexane-1,4-diamine

C22H29BrClN5O — CID 50906176

IUPAC4-N-[4-[3-bromo-6-(oxan-4-ylmethylamino)-2-pyridinyl]-5-chloro-2-pyridinyl]cyclohexane-1,4-diamine
SMILESNC1CCC(Nc2cc(-c3nc(NCC4CCOCC4)ccc3Br)c(Cl)cn2)CC1
InChIInChI=1S/C22H29BrClN5O/c23-18-5-6-20(26-12-14-7-9-30-10-8-14)29-22(18)17-11-21(27-13-19(17)24)28-16-3-1-15(25)2-4-16/h5-6,11,13-16H,1-4,7-10,12,25H2,(H,26,29)(H,27,28)
InChIKeyHOXLIBDYTOKHAY-UHFFFAOYSA-N
MW494.87 g/mol
LogP5.08
Rot. Bonds6

About 4-N-[4-[3-bromo-6-(oxan-4-ylmethylamino)-2-pyridinyl]-5-chloro-2-pyridinyl]cyclohexane-1,4-diamine

4-N-[4-[3-bromo-6-(oxan-4-ylmethylamino)-2-pyridinyl]-5-chloro-2-pyridinyl]cyclohexane-1,4-diamine (PubChem CID 50906176) has the molecular formula C22H29BrClN5O and a molecular weight of 494.87 g/mol. Its IUPAC name is 4-N-[4-[3-bromo-6-(oxan-4-ylmethylamino)-2-pyridinyl]-5-chloro-2-pyridinyl]cyclohexane-1,4-diamine.

Molecular Properties

Compound Name4-N-[4-[3-bromo-6-(oxan-4-ylmethylamino)-2-pyridinyl]-5-chloro-2-pyridinyl]cyclohexane-1,4-diamine
PubChem CID50906176
Molecular FormulaC22H29BrClN5O
Molecular Weight494.87 g/mol
Exact Mass493.12
IUPAC Name4-N-[4-[3-bromo-6-(oxan-4-ylmethylamino)-2-pyridinyl]-5-chloro-2-pyridinyl]cyclohexane-1,4-diamine
SMILESNC1CCC(Nc2cc(-c3nc(NCC4CCOCC4)ccc3Br)c(Cl)cn2)CC1
InChIInChI=1S/C22H29BrClN5O/c23-18-5-6-20(26-12-14-7-9-30-10-8-14)29-22(18)17-11-21(27-13-19(17)24)28-16-3-1-15(25)2-4-16/h5-6,11,13-16H,1-4,7-10,12,25H2,(H,26,29)(H,27,28)
InChIKeyHOXLIBDYTOKHAY-UHFFFAOYSA-N
XLogP5.08
TPSA85.09 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.87
LogP ≤ 55.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-N-[4-[3-bromo-6-(oxan-4-ylmethylamino)-2-pyridinyl]-5-chloro-2-pyridinyl]cyclohexane-1,4-diamine?
The IUPAC name of 4-N-[4-[3-bromo-6-(oxan-4-ylmethylamino)-2-pyridinyl]-5-chloro-2-pyridinyl]cyclohexane-1,4-diamine (CID 50906176) is 4-N-[4-[3-bromo-6-(oxan-4-ylmethylamino)-2-pyridinyl]-5-chloro-2-pyridinyl]cyclohexane-1,4-diamine.
What is the SMILES notation for 4-N-[4-[3-bromo-6-(oxan-4-ylmethylamino)-2-pyridinyl]-5-chloro-2-pyridinyl]cyclohexane-1,4-diamine?
The canonical SMILES for 4-N-[4-[3-bromo-6-(oxan-4-ylmethylamino)-2-pyridinyl]-5-chloro-2-pyridinyl]cyclohexane-1,4-diamine is NC1CCC(Nc2cc(-c3nc(NCC4CCOCC4)ccc3Br)c(Cl)cn2)CC1.
What is the InChIKey of 4-N-[4-[3-bromo-6-(oxan-4-ylmethylamino)-2-pyridinyl]-5-chloro-2-pyridinyl]cyclohexane-1,4-diamine?
The InChIKey is HOXLIBDYTOKHAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29BrClN5O/c23-18-5-6-20(26-12-14-7-9-30-10-8-14)29-22(18)17-11-21(27-13-19(17)24)28-16-3-1-15(25)2-4-16/h5-6,11,13-16H,1-4,7-10,12,25H2,(H,26,29)(H,27,28).
What are the key properties of 4-N-[4-[3-bromo-6-(oxan-4-ylmethylamino)-2-pyridinyl]-5-chloro-2-pyridinyl]cyclohexane-1,4-diamine?
4-N-[4-[3-bromo-6-(oxan-4-ylmethylamino)-2-pyridinyl]-5-chloro-2-pyridinyl]cyclohexane-1,4-diamine has a molecular weight of 494.87 g/mol, XLogP of 5.08, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[4-[3-bromo-6-(oxan-4-ylmethylamino)-2-pyridinyl]-5-chloro-2-pyridinyl]cyclohexane-1,4-diamine is sourced from PubChem (CID 50906176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).