5-chloro-4-[5-fluoro-1-[4-(2-methoxyethylamino)cyclohexyl]-2-(oxan-4-ylmethylamino)-2H-pyridin-6-yl]pyridin-2-amine

C25H37ClFN5O2 — CID 66954920

IUPAC5-chloro-4-[5-fluoro-1-[4-(2-methoxyethylamino)cyclohexyl]-2-(oxan-4-ylmethylamino)-2H-pyridin-6-yl]pyridin-2-amine
SMILESCOCCNC1CCC(N2C(c3cc(N)ncc3Cl)=C(F)C=CC2NCC2CCOCC2)CC1
InChIInChI=1S/C25H37ClFN5O2/c1-33-13-10-29-18-2-4-19(5-3-18)32-24(31-15-17-8-11-34-12-9-17)7-6-22(27)25(32)20-14-23(28)30-16-21(20)26/h6-7,14,16-19,24,29,31H,2-5,8-13,15H2,1H3,(H2,28,30)
InChIKeyLXJSNVHKJROERX-UHFFFAOYSA-N
MW494.06 g/mol
LogP3.72
Rot. Bonds9

About 5-chloro-4-[5-fluoro-1-[4-(2-methoxyethylamino)cyclohexyl]-2-(oxan-4-ylmethylamino)-2H-pyridin-6-yl]pyridin-2-amine

5-chloro-4-[5-fluoro-1-[4-(2-methoxyethylamino)cyclohexyl]-2-(oxan-4-ylmethylamino)-2H-pyridin-6-yl]pyridin-2-amine (PubChem CID 66954920) has the molecular formula C25H37ClFN5O2 and a molecular weight of 494.06 g/mol. Its IUPAC name is 5-chloro-4-[5-fluoro-1-[4-(2-methoxyethylamino)cyclohexyl]-2-(oxan-4-ylmethylamino)-2H-pyridin-6-yl]pyridin-2-amine.

Molecular Properties

Compound Name5-chloro-4-[5-fluoro-1-[4-(2-methoxyethylamino)cyclohexyl]-2-(oxan-4-ylmethylamino)-2H-pyridin-6-yl]pyridin-2-amine
PubChem CID66954920
Molecular FormulaC25H37ClFN5O2
Molecular Weight494.06 g/mol
Exact Mass493.26
IUPAC Name5-chloro-4-[5-fluoro-1-[4-(2-methoxyethylamino)cyclohexyl]-2-(oxan-4-ylmethylamino)-2H-pyridin-6-yl]pyridin-2-amine
SMILESCOCCNC1CCC(N2C(c3cc(N)ncc3Cl)=C(F)C=CC2NCC2CCOCC2)CC1
InChIInChI=1S/C25H37ClFN5O2/c1-33-13-10-29-18-2-4-19(5-3-18)32-24(31-15-17-8-11-34-12-9-17)7-6-22(27)25(32)20-14-23(28)30-16-21(20)26/h6-7,14,16-19,24,29,31H,2-5,8-13,15H2,1H3,(H2,28,30)
InChIKeyLXJSNVHKJROERX-UHFFFAOYSA-N
XLogP3.72
TPSA84.67 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.06
LogP ≤ 53.72
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 5-chloro-4-[5-fluoro-1-[4-(2-methoxyethylamino)cyclohexyl]-2-(oxan-4-ylmethylamino)-2H-pyridin-6-yl]pyridin-2-amine?
The IUPAC name of 5-chloro-4-[5-fluoro-1-[4-(2-methoxyethylamino)cyclohexyl]-2-(oxan-4-ylmethylamino)-2H-pyridin-6-yl]pyridin-2-amine (CID 66954920) is 5-chloro-4-[5-fluoro-1-[4-(2-methoxyethylamino)cyclohexyl]-2-(oxan-4-ylmethylamino)-2H-pyridin-6-yl]pyridin-2-amine.
What is the SMILES notation for 5-chloro-4-[5-fluoro-1-[4-(2-methoxyethylamino)cyclohexyl]-2-(oxan-4-ylmethylamino)-2H-pyridin-6-yl]pyridin-2-amine?
The canonical SMILES for 5-chloro-4-[5-fluoro-1-[4-(2-methoxyethylamino)cyclohexyl]-2-(oxan-4-ylmethylamino)-2H-pyridin-6-yl]pyridin-2-amine is COCCNC1CCC(N2C(c3cc(N)ncc3Cl)=C(F)C=CC2NCC2CCOCC2)CC1.
What is the InChIKey of 5-chloro-4-[5-fluoro-1-[4-(2-methoxyethylamino)cyclohexyl]-2-(oxan-4-ylmethylamino)-2H-pyridin-6-yl]pyridin-2-amine?
The InChIKey is LXJSNVHKJROERX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37ClFN5O2/c1-33-13-10-29-18-2-4-19(5-3-18)32-24(31-15-17-8-11-34-12-9-17)7-6-22(27)25(32)20-14-23(28)30-16-21(20)26/h6-7,14,16-19,24,29,31H,2-5,8-13,15H2,1H3,(H2,28,30).
What are the key properties of 5-chloro-4-[5-fluoro-1-[4-(2-methoxyethylamino)cyclohexyl]-2-(oxan-4-ylmethylamino)-2H-pyridin-6-yl]pyridin-2-amine?
5-chloro-4-[5-fluoro-1-[4-(2-methoxyethylamino)cyclohexyl]-2-(oxan-4-ylmethylamino)-2H-pyridin-6-yl]pyridin-2-amine has a molecular weight of 494.06 g/mol, XLogP of 3.72, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-[5-fluoro-1-[4-(2-methoxyethylamino)cyclohexyl]-2-(oxan-4-ylmethylamino)-2H-pyridin-6-yl]pyridin-2-amine is sourced from PubChem (CID 66954920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).