4-N-[5-fluoro-4-[6-fluoro-5-[(1-methylcyclopropyl)methylamino]-3-pyridinyl]-2-pyridinyl]-1-N-(2-methoxyethyl)cyclohexane-1,4-diamine

C24H33F2N5O — CID 67635865

IUPAC4-N-[5-fluoro-4-[6-fluoro-5-[(1-methylcyclopropyl)methylamino]-3-pyridinyl]-2-pyridinyl]-1-N-(2-methoxyethyl)cyclohexane-1,4-diamine
SMILESCOCCNC1CCC(Nc2cc(-c3cnc(F)c(NCC4(C)CC4)c3)c(F)cn2)CC1
InChIInChI=1S/C24H33F2N5O/c1-24(7-8-24)15-30-21-11-16(13-29-23(21)26)19-12-22(28-14-20(19)25)31-18-5-3-17(4-6-18)27-9-10-32-2/h11-14,17-18,27,30H,3-10,15H2,1-2H3,(H,28,31)
InChIKeyKMNKWJYIQNPAOI-UHFFFAOYSA-N
MW445.56 g/mol
LogP4.59
Rot. Bonds10

About 4-N-[5-fluoro-4-[6-fluoro-5-[(1-methylcyclopropyl)methylamino]-3-pyridinyl]-2-pyridinyl]-1-N-(2-methoxyethyl)cyclohexane-1,4-diamine

4-N-[5-fluoro-4-[6-fluoro-5-[(1-methylcyclopropyl)methylamino]-3-pyridinyl]-2-pyridinyl]-1-N-(2-methoxyethyl)cyclohexane-1,4-diamine (PubChem CID 67635865) has the molecular formula C24H33F2N5O and a molecular weight of 445.56 g/mol. Its IUPAC name is 4-N-[5-fluoro-4-[6-fluoro-5-[(1-methylcyclopropyl)methylamino]-3-pyridinyl]-2-pyridinyl]-1-N-(2-methoxyethyl)cyclohexane-1,4-diamine.

Molecular Properties

Compound Name4-N-[5-fluoro-4-[6-fluoro-5-[(1-methylcyclopropyl)methylamino]-3-pyridinyl]-2-pyridinyl]-1-N-(2-methoxyethyl)cyclohexane-1,4-diamine
PubChem CID67635865
Molecular FormulaC24H33F2N5O
Molecular Weight445.56 g/mol
Exact Mass445.27
IUPAC Name4-N-[5-fluoro-4-[6-fluoro-5-[(1-methylcyclopropyl)methylamino]-3-pyridinyl]-2-pyridinyl]-1-N-(2-methoxyethyl)cyclohexane-1,4-diamine
SMILESCOCCNC1CCC(Nc2cc(-c3cnc(F)c(NCC4(C)CC4)c3)c(F)cn2)CC1
InChIInChI=1S/C24H33F2N5O/c1-24(7-8-24)15-30-21-11-16(13-29-23(21)26)19-12-22(28-14-20(19)25)31-18-5-3-17(4-6-18)27-9-10-32-2/h11-14,17-18,27,30H,3-10,15H2,1-2H3,(H,28,31)
InChIKeyKMNKWJYIQNPAOI-UHFFFAOYSA-N
XLogP4.59
TPSA71.10 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.56
LogP ≤ 54.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-N-[5-fluoro-4-[6-fluoro-5-[(1-methylcyclopropyl)methylamino]-3-pyridinyl]-2-pyridinyl]-1-N-(2-methoxyethyl)cyclohexane-1,4-diamine?
The IUPAC name of 4-N-[5-fluoro-4-[6-fluoro-5-[(1-methylcyclopropyl)methylamino]-3-pyridinyl]-2-pyridinyl]-1-N-(2-methoxyethyl)cyclohexane-1,4-diamine (CID 67635865) is 4-N-[5-fluoro-4-[6-fluoro-5-[(1-methylcyclopropyl)methylamino]-3-pyridinyl]-2-pyridinyl]-1-N-(2-methoxyethyl)cyclohexane-1,4-diamine.
What is the SMILES notation for 4-N-[5-fluoro-4-[6-fluoro-5-[(1-methylcyclopropyl)methylamino]-3-pyridinyl]-2-pyridinyl]-1-N-(2-methoxyethyl)cyclohexane-1,4-diamine?
The canonical SMILES for 4-N-[5-fluoro-4-[6-fluoro-5-[(1-methylcyclopropyl)methylamino]-3-pyridinyl]-2-pyridinyl]-1-N-(2-methoxyethyl)cyclohexane-1,4-diamine is COCCNC1CCC(Nc2cc(-c3cnc(F)c(NCC4(C)CC4)c3)c(F)cn2)CC1.
What is the InChIKey of 4-N-[5-fluoro-4-[6-fluoro-5-[(1-methylcyclopropyl)methylamino]-3-pyridinyl]-2-pyridinyl]-1-N-(2-methoxyethyl)cyclohexane-1,4-diamine?
The InChIKey is KMNKWJYIQNPAOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33F2N5O/c1-24(7-8-24)15-30-21-11-16(13-29-23(21)26)19-12-22(28-14-20(19)25)31-18-5-3-17(4-6-18)27-9-10-32-2/h11-14,17-18,27,30H,3-10,15H2,1-2H3,(H,28,31).
What are the key properties of 4-N-[5-fluoro-4-[6-fluoro-5-[(1-methylcyclopropyl)methylamino]-3-pyridinyl]-2-pyridinyl]-1-N-(2-methoxyethyl)cyclohexane-1,4-diamine?
4-N-[5-fluoro-4-[6-fluoro-5-[(1-methylcyclopropyl)methylamino]-3-pyridinyl]-2-pyridinyl]-1-N-(2-methoxyethyl)cyclohexane-1,4-diamine has a molecular weight of 445.56 g/mol, XLogP of 4.59, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[5-fluoro-4-[6-fluoro-5-[(1-methylcyclopropyl)methylamino]-3-pyridinyl]-2-pyridinyl]-1-N-(2-methoxyethyl)cyclohexane-1,4-diamine is sourced from PubChem (CID 67635865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).