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

C25H35BrClN5O2 — CID 50906177

IUPAC4-N-[4-[3-bromo-6-(oxan-4-ylmethylamino)-2-pyridinyl]-5-chloro-2-pyridinyl]-1-N-(2-methoxyethyl)cyclohexane-1,4-diamine
SMILESCOCCNC1CCC(Nc2cc(-c3nc(NCC4CCOCC4)ccc3Br)c(Cl)cn2)CC1
InChIInChI=1S/C25H35BrClN5O2/c1-33-13-10-28-18-2-4-19(5-3-18)31-24-14-20(22(27)16-30-24)25-21(26)6-7-23(32-25)29-15-17-8-11-34-12-9-17/h6-7,14,16-19,28H,2-5,8-13,15H2,1H3,(H,29,32)(H,30,31)
InChIKeyXKTVIDCZCLOYMW-UHFFFAOYSA-N
MW552.95 g/mol
LogP5.36
Rot. Bonds10

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

4-N-[4-[3-bromo-6-(oxan-4-ylmethylamino)-2-pyridinyl]-5-chloro-2-pyridinyl]-1-N-(2-methoxyethyl)cyclohexane-1,4-diamine (PubChem CID 50906177) has the molecular formula C25H35BrClN5O2 and a molecular weight of 552.95 g/mol. Its IUPAC name is 4-N-[4-[3-bromo-6-(oxan-4-ylmethylamino)-2-pyridinyl]-5-chloro-2-pyridinyl]-1-N-(2-methoxyethyl)cyclohexane-1,4-diamine.

Molecular Properties

Compound Name4-N-[4-[3-bromo-6-(oxan-4-ylmethylamino)-2-pyridinyl]-5-chloro-2-pyridinyl]-1-N-(2-methoxyethyl)cyclohexane-1,4-diamine
PubChem CID50906177
Molecular FormulaC25H35BrClN5O2
Molecular Weight552.95 g/mol
Exact Mass551.17
IUPAC Name4-N-[4-[3-bromo-6-(oxan-4-ylmethylamino)-2-pyridinyl]-5-chloro-2-pyridinyl]-1-N-(2-methoxyethyl)cyclohexane-1,4-diamine
SMILESCOCCNC1CCC(Nc2cc(-c3nc(NCC4CCOCC4)ccc3Br)c(Cl)cn2)CC1
InChIInChI=1S/C25H35BrClN5O2/c1-33-13-10-28-18-2-4-19(5-3-18)31-24-14-20(22(27)16-30-24)25-21(26)6-7-23(32-25)29-15-17-8-11-34-12-9-17/h6-7,14,16-19,28H,2-5,8-13,15H2,1H3,(H,29,32)(H,30,31)
InChIKeyXKTVIDCZCLOYMW-UHFFFAOYSA-N
XLogP5.36
TPSA80.33 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.95
LogP ≤ 55.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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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]-1-N-(2-methoxyethyl)cyclohexane-1,4-diamine?
The IUPAC name of 4-N-[4-[3-bromo-6-(oxan-4-ylmethylamino)-2-pyridinyl]-5-chloro-2-pyridinyl]-1-N-(2-methoxyethyl)cyclohexane-1,4-diamine (CID 50906177) is 4-N-[4-[3-bromo-6-(oxan-4-ylmethylamino)-2-pyridinyl]-5-chloro-2-pyridinyl]-1-N-(2-methoxyethyl)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]-1-N-(2-methoxyethyl)cyclohexane-1,4-diamine?
The canonical SMILES for 4-N-[4-[3-bromo-6-(oxan-4-ylmethylamino)-2-pyridinyl]-5-chloro-2-pyridinyl]-1-N-(2-methoxyethyl)cyclohexane-1,4-diamine is COCCNC1CCC(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]-1-N-(2-methoxyethyl)cyclohexane-1,4-diamine?
The InChIKey is XKTVIDCZCLOYMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35BrClN5O2/c1-33-13-10-28-18-2-4-19(5-3-18)31-24-14-20(22(27)16-30-24)25-21(26)6-7-23(32-25)29-15-17-8-11-34-12-9-17/h6-7,14,16-19,28H,2-5,8-13,15H2,1H3,(H,29,32)(H,30,31).
What are the key properties of 4-N-[4-[3-bromo-6-(oxan-4-ylmethylamino)-2-pyridinyl]-5-chloro-2-pyridinyl]-1-N-(2-methoxyethyl)cyclohexane-1,4-diamine?
4-N-[4-[3-bromo-6-(oxan-4-ylmethylamino)-2-pyridinyl]-5-chloro-2-pyridinyl]-1-N-(2-methoxyethyl)cyclohexane-1,4-diamine has a molecular weight of 552.95 g/mol, XLogP of 5.36, 10 rotatable bonds, 3 hydrogen bond donors, and 7 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]-1-N-(2-methoxyethyl)cyclohexane-1,4-diamine is sourced from PubChem (CID 50906177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).