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

C23H31ClFN5O — CID 50906612

IUPAC4-N-[5-chloro-4-[5-fluoro-6-[(4-methyloxan-4-yl)methylamino]-2-pyridinyl]-2-pyridinyl]cyclohexane-1,4-diamine
SMILESCC1(CNc2nc(-c3cc(NC4CCC(N)CC4)ncc3Cl)ccc2F)CCOCC1
InChIInChI=1S/C23H31ClFN5O/c1-23(8-10-31-11-9-23)14-28-22-19(25)6-7-20(30-22)17-12-21(27-13-18(17)24)29-16-4-2-15(26)3-5-16/h6-7,12-13,15-16H,2-5,8-11,14,26H2,1H3,(H,27,29)(H,28,30)
InChIKeyRPQNTZHFUREGDI-UHFFFAOYSA-N
MW447.99 g/mol
LogP4.85
Rot. Bonds6

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

4-N-[5-chloro-4-[5-fluoro-6-[(4-methyloxan-4-yl)methylamino]-2-pyridinyl]-2-pyridinyl]cyclohexane-1,4-diamine (PubChem CID 50906612) has the molecular formula C23H31ClFN5O and a molecular weight of 447.99 g/mol. Its IUPAC name is 4-N-[5-chloro-4-[5-fluoro-6-[(4-methyloxan-4-yl)methylamino]-2-pyridinyl]-2-pyridinyl]cyclohexane-1,4-diamine.

Molecular Properties

Compound Name4-N-[5-chloro-4-[5-fluoro-6-[(4-methyloxan-4-yl)methylamino]-2-pyridinyl]-2-pyridinyl]cyclohexane-1,4-diamine
PubChem CID50906612
Molecular FormulaC23H31ClFN5O
Molecular Weight447.99 g/mol
Exact Mass447.22
IUPAC Name4-N-[5-chloro-4-[5-fluoro-6-[(4-methyloxan-4-yl)methylamino]-2-pyridinyl]-2-pyridinyl]cyclohexane-1,4-diamine
SMILESCC1(CNc2nc(-c3cc(NC4CCC(N)CC4)ncc3Cl)ccc2F)CCOCC1
InChIInChI=1S/C23H31ClFN5O/c1-23(8-10-31-11-9-23)14-28-22-19(25)6-7-20(30-22)17-12-21(27-13-18(17)24)29-16-4-2-15(26)3-5-16/h6-7,12-13,15-16H,2-5,8-11,14,26H2,1H3,(H,27,29)(H,28,30)
InChIKeyRPQNTZHFUREGDI-UHFFFAOYSA-N
XLogP4.85
TPSA85.09 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.99
LogP ≤ 54.85
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-[5-fluoro-6-[(4-methyloxan-4-yl)methylamino]-2-pyridinyl]-2-pyridinyl]cyclohexane-1,4-diamine?
The IUPAC name of 4-N-[5-chloro-4-[5-fluoro-6-[(4-methyloxan-4-yl)methylamino]-2-pyridinyl]-2-pyridinyl]cyclohexane-1,4-diamine (CID 50906612) is 4-N-[5-chloro-4-[5-fluoro-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-[5-fluoro-6-[(4-methyloxan-4-yl)methylamino]-2-pyridinyl]-2-pyridinyl]cyclohexane-1,4-diamine?
The canonical SMILES for 4-N-[5-chloro-4-[5-fluoro-6-[(4-methyloxan-4-yl)methylamino]-2-pyridinyl]-2-pyridinyl]cyclohexane-1,4-diamine is CC1(CNc2nc(-c3cc(NC4CCC(N)CC4)ncc3Cl)ccc2F)CCOCC1.
What is the InChIKey of 4-N-[5-chloro-4-[5-fluoro-6-[(4-methyloxan-4-yl)methylamino]-2-pyridinyl]-2-pyridinyl]cyclohexane-1,4-diamine?
The InChIKey is RPQNTZHFUREGDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31ClFN5O/c1-23(8-10-31-11-9-23)14-28-22-19(25)6-7-20(30-22)17-12-21(27-13-18(17)24)29-16-4-2-15(26)3-5-16/h6-7,12-13,15-16H,2-5,8-11,14,26H2,1H3,(H,27,29)(H,28,30).
What are the key properties of 4-N-[5-chloro-4-[5-fluoro-6-[(4-methyloxan-4-yl)methylamino]-2-pyridinyl]-2-pyridinyl]cyclohexane-1,4-diamine?
4-N-[5-chloro-4-[5-fluoro-6-[(4-methyloxan-4-yl)methylamino]-2-pyridinyl]-2-pyridinyl]cyclohexane-1,4-diamine has a molecular weight of 447.99 g/mol, XLogP of 4.85, 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-[5-fluoro-6-[(4-methyloxan-4-yl)methylamino]-2-pyridinyl]-2-pyridinyl]cyclohexane-1,4-diamine is sourced from PubChem (CID 50906612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).