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

C23H32ClN5O — CID 67641396

IUPAC4-N-[5-chloro-4-[6-methyl-5-(oxan-4-ylmethylamino)-3-pyridinyl]-2-pyridinyl]cyclohexane-1,4-diamine
SMILESCc1ncc(-c2cc(NC3CCC(N)CC3)ncc2Cl)cc1NCC1CCOCC1
InChIInChI=1S/C23H32ClN5O/c1-15-22(27-12-16-6-8-30-9-7-16)10-17(13-26-15)20-11-23(28-14-21(20)24)29-19-4-2-18(25)3-5-19/h10-11,13-14,16,18-19,27H,2-9,12,25H2,1H3,(H,28,29)
InChIKeyXAZXTZMFPOCFDH-UHFFFAOYSA-N
MW430.00 g/mol
LogP4.63
Rot. Bonds6

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

4-N-[5-chloro-4-[6-methyl-5-(oxan-4-ylmethylamino)-3-pyridinyl]-2-pyridinyl]cyclohexane-1,4-diamine (PubChem CID 67641396) has the molecular formula C23H32ClN5O and a molecular weight of 430.00 g/mol. Its IUPAC name is 4-N-[5-chloro-4-[6-methyl-5-(oxan-4-ylmethylamino)-3-pyridinyl]-2-pyridinyl]cyclohexane-1,4-diamine.

Molecular Properties

Compound Name4-N-[5-chloro-4-[6-methyl-5-(oxan-4-ylmethylamino)-3-pyridinyl]-2-pyridinyl]cyclohexane-1,4-diamine
PubChem CID67641396
Molecular FormulaC23H32ClN5O
Molecular Weight430.00 g/mol
Exact Mass429.23
IUPAC Name4-N-[5-chloro-4-[6-methyl-5-(oxan-4-ylmethylamino)-3-pyridinyl]-2-pyridinyl]cyclohexane-1,4-diamine
SMILESCc1ncc(-c2cc(NC3CCC(N)CC3)ncc2Cl)cc1NCC1CCOCC1
InChIInChI=1S/C23H32ClN5O/c1-15-22(27-12-16-6-8-30-9-7-16)10-17(13-26-15)20-11-23(28-14-21(20)24)29-19-4-2-18(25)3-5-19/h10-11,13-14,16,18-19,27H,2-9,12,25H2,1H3,(H,28,29)
InChIKeyXAZXTZMFPOCFDH-UHFFFAOYSA-N
XLogP4.63
TPSA85.09 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.00
LogP ≤ 54.63
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-methyl-5-(oxan-4-ylmethylamino)-3-pyridinyl]-2-pyridinyl]cyclohexane-1,4-diamine?
The IUPAC name of 4-N-[5-chloro-4-[6-methyl-5-(oxan-4-ylmethylamino)-3-pyridinyl]-2-pyridinyl]cyclohexane-1,4-diamine (CID 67641396) is 4-N-[5-chloro-4-[6-methyl-5-(oxan-4-ylmethylamino)-3-pyridinyl]-2-pyridinyl]cyclohexane-1,4-diamine.
What is the SMILES notation for 4-N-[5-chloro-4-[6-methyl-5-(oxan-4-ylmethylamino)-3-pyridinyl]-2-pyridinyl]cyclohexane-1,4-diamine?
The canonical SMILES for 4-N-[5-chloro-4-[6-methyl-5-(oxan-4-ylmethylamino)-3-pyridinyl]-2-pyridinyl]cyclohexane-1,4-diamine is Cc1ncc(-c2cc(NC3CCC(N)CC3)ncc2Cl)cc1NCC1CCOCC1.
What is the InChIKey of 4-N-[5-chloro-4-[6-methyl-5-(oxan-4-ylmethylamino)-3-pyridinyl]-2-pyridinyl]cyclohexane-1,4-diamine?
The InChIKey is XAZXTZMFPOCFDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32ClN5O/c1-15-22(27-12-16-6-8-30-9-7-16)10-17(13-26-15)20-11-23(28-14-21(20)24)29-19-4-2-18(25)3-5-19/h10-11,13-14,16,18-19,27H,2-9,12,25H2,1H3,(H,28,29).
What are the key properties of 4-N-[5-chloro-4-[6-methyl-5-(oxan-4-ylmethylamino)-3-pyridinyl]-2-pyridinyl]cyclohexane-1,4-diamine?
4-N-[5-chloro-4-[6-methyl-5-(oxan-4-ylmethylamino)-3-pyridinyl]-2-pyridinyl]cyclohexane-1,4-diamine has a molecular weight of 430.00 g/mol, XLogP of 4.63, 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-methyl-5-(oxan-4-ylmethylamino)-3-pyridinyl]-2-pyridinyl]cyclohexane-1,4-diamine is sourced from PubChem (CID 67641396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).