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

C23H32ClN5O — CID 50906397

IUPAC4-N-[5-chloro-4-[6-[(4-methyloxan-4-yl)methylamino]-2-pyridinyl]-2-pyridinyl]cyclohexane-1,4-diamine
SMILESCC1(CNc2cccc(-c3cc(NC4CCC(N)CC4)ncc3Cl)n2)CCOCC1
InChIInChI=1S/C23H32ClN5O/c1-23(9-11-30-12-10-23)15-27-21-4-2-3-20(29-21)18-13-22(26-14-19(18)24)28-17-7-5-16(25)6-8-17/h2-4,13-14,16-17H,5-12,15,25H2,1H3,(H,26,28)(H,27,29)
InChIKeyCDOPCSZZBPSJEB-UHFFFAOYSA-N
MW430.00 g/mol
LogP4.71
Rot. Bonds6

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

4-N-[5-chloro-4-[6-[(4-methyloxan-4-yl)methylamino]-2-pyridinyl]-2-pyridinyl]cyclohexane-1,4-diamine (PubChem CID 50906397) has the molecular formula C23H32ClN5O and a molecular weight of 430.00 g/mol. Its IUPAC name is 4-N-[5-chloro-4-[6-[(4-methyloxan-4-yl)methylamino]-2-pyridinyl]-2-pyridinyl]cyclohexane-1,4-diamine.

Molecular Properties

Compound Name4-N-[5-chloro-4-[6-[(4-methyloxan-4-yl)methylamino]-2-pyridinyl]-2-pyridinyl]cyclohexane-1,4-diamine
PubChem CID50906397
Molecular FormulaC23H32ClN5O
Molecular Weight430.00 g/mol
Exact Mass429.23
IUPAC Name4-N-[5-chloro-4-[6-[(4-methyloxan-4-yl)methylamino]-2-pyridinyl]-2-pyridinyl]cyclohexane-1,4-diamine
SMILESCC1(CNc2cccc(-c3cc(NC4CCC(N)CC4)ncc3Cl)n2)CCOCC1
InChIInChI=1S/C23H32ClN5O/c1-23(9-11-30-12-10-23)15-27-21-4-2-3-20(29-21)18-13-22(26-14-19(18)24)28-17-7-5-16(25)6-8-17/h2-4,13-14,16-17H,5-12,15,25H2,1H3,(H,26,28)(H,27,29)
InChIKeyCDOPCSZZBPSJEB-UHFFFAOYSA-N
XLogP4.71
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 ≤ 54.71
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-[(4-methyloxan-4-yl)methylamino]-2-pyridinyl]-2-pyridinyl]cyclohexane-1,4-diamine?
The IUPAC name of 4-N-[5-chloro-4-[6-[(4-methyloxan-4-yl)methylamino]-2-pyridinyl]-2-pyridinyl]cyclohexane-1,4-diamine (CID 50906397) is 4-N-[5-chloro-4-[6-[(4-methyloxan-4-yl)methylamino]-2-pyridinyl]-2-pyridinyl]cyclohexane-1,4-diamine.
What is the SMILES notation for 4-N-[5-chloro-4-[6-[(4-methyloxan-4-yl)methylamino]-2-pyridinyl]-2-pyridinyl]cyclohexane-1,4-diamine?
The canonical SMILES for 4-N-[5-chloro-4-[6-[(4-methyloxan-4-yl)methylamino]-2-pyridinyl]-2-pyridinyl]cyclohexane-1,4-diamine is CC1(CNc2cccc(-c3cc(NC4CCC(N)CC4)ncc3Cl)n2)CCOCC1.
What is the InChIKey of 4-N-[5-chloro-4-[6-[(4-methyloxan-4-yl)methylamino]-2-pyridinyl]-2-pyridinyl]cyclohexane-1,4-diamine?
The InChIKey is CDOPCSZZBPSJEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32ClN5O/c1-23(9-11-30-12-10-23)15-27-21-4-2-3-20(29-21)18-13-22(26-14-19(18)24)28-17-7-5-16(25)6-8-17/h2-4,13-14,16-17H,5-12,15,25H2,1H3,(H,26,28)(H,27,29).
What are the key properties of 4-N-[5-chloro-4-[6-[(4-methyloxan-4-yl)methylamino]-2-pyridinyl]-2-pyridinyl]cyclohexane-1,4-diamine?
4-N-[5-chloro-4-[6-[(4-methyloxan-4-yl)methylamino]-2-pyridinyl]-2-pyridinyl]cyclohexane-1,4-diamine has a molecular weight of 430.00 g/mol, XLogP of 4.71, 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-[(4-methyloxan-4-yl)methylamino]-2-pyridinyl]-2-pyridinyl]cyclohexane-1,4-diamine is sourced from PubChem (CID 50906397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).