4-N-[5-fluoro-4-[6-[[4-(methyliminomethyl)oxan-4-yl]methylamino]-2-pyridinyl]-2-pyridinyl]-1-N-(2-methoxyethyl)cyclohexane-1,4-diamine

C27H39FN6O2 — CID 123195589

IUPAC4-N-[5-fluoro-4-[6-[[4-(methyliminomethyl)oxan-4-yl]methylamino]-2-pyridinyl]-2-pyridinyl]-1-N-(2-methoxyethyl)cyclohexane-1,4-diamine
SMILESC/N=C/C1(CNc2cccc(-c3cc(NC4CCC(NCCOC)CC4)ncc3F)n2)CCOCC1
InChIInChI=1S/C27H39FN6O2/c1-29-18-27(10-13-36-14-11-27)19-32-25-5-3-4-24(34-25)22-16-26(31-17-23(22)28)33-21-8-6-20(7-9-21)30-12-15-35-2/h3-5,16-18,20-21,30H,6-15,19H2,1-2H3,(H,31,33)(H,32,34)/b29-18+
InChIKeyXFBMLUIANTWDIT-RDRPBHBLSA-N
MW498.65 g/mol
LogP4.15
Rot. Bonds11

About 4-N-[5-fluoro-4-[6-[[4-(methyliminomethyl)oxan-4-yl]methylamino]-2-pyridinyl]-2-pyridinyl]-1-N-(2-methoxyethyl)cyclohexane-1,4-diamine

4-N-[5-fluoro-4-[6-[[4-(methyliminomethyl)oxan-4-yl]methylamino]-2-pyridinyl]-2-pyridinyl]-1-N-(2-methoxyethyl)cyclohexane-1,4-diamine (PubChem CID 123195589) has the molecular formula C27H39FN6O2 and a molecular weight of 498.65 g/mol. Its IUPAC name is 4-N-[5-fluoro-4-[6-[[4-(methyliminomethyl)oxan-4-yl]methylamino]-2-pyridinyl]-2-pyridinyl]-1-N-(2-methoxyethyl)cyclohexane-1,4-diamine.

Molecular Properties

Compound Name4-N-[5-fluoro-4-[6-[[4-(methyliminomethyl)oxan-4-yl]methylamino]-2-pyridinyl]-2-pyridinyl]-1-N-(2-methoxyethyl)cyclohexane-1,4-diamine
PubChem CID123195589
Molecular FormulaC27H39FN6O2
Molecular Weight498.65 g/mol
Exact Mass498.31
IUPAC Name4-N-[5-fluoro-4-[6-[[4-(methyliminomethyl)oxan-4-yl]methylamino]-2-pyridinyl]-2-pyridinyl]-1-N-(2-methoxyethyl)cyclohexane-1,4-diamine
SMILESC/N=C/C1(CNc2cccc(-c3cc(NC4CCC(NCCOC)CC4)ncc3F)n2)CCOCC1
InChIInChI=1S/C27H39FN6O2/c1-29-18-27(10-13-36-14-11-27)19-32-25-5-3-4-24(34-25)22-16-26(31-17-23(22)28)33-21-8-6-20(7-9-21)30-12-15-35-2/h3-5,16-18,20-21,30H,6-15,19H2,1-2H3,(H,31,33)(H,32,34)/b29-18+
InChIKeyXFBMLUIANTWDIT-RDRPBHBLSA-N
XLogP4.15
TPSA92.69 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.65
LogP ≤ 54.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-N-[5-fluoro-4-[6-[[4-(methyliminomethyl)oxan-4-yl]methylamino]-2-pyridinyl]-2-pyridinyl]-1-N-(2-methoxyethyl)cyclohexane-1,4-diamine?
The IUPAC name of 4-N-[5-fluoro-4-[6-[[4-(methyliminomethyl)oxan-4-yl]methylamino]-2-pyridinyl]-2-pyridinyl]-1-N-(2-methoxyethyl)cyclohexane-1,4-diamine (CID 123195589) is 4-N-[5-fluoro-4-[6-[[4-(methyliminomethyl)oxan-4-yl]methylamino]-2-pyridinyl]-2-pyridinyl]-1-N-(2-methoxyethyl)cyclohexane-1,4-diamine.
What is the SMILES notation for 4-N-[5-fluoro-4-[6-[[4-(methyliminomethyl)oxan-4-yl]methylamino]-2-pyridinyl]-2-pyridinyl]-1-N-(2-methoxyethyl)cyclohexane-1,4-diamine?
The canonical SMILES for 4-N-[5-fluoro-4-[6-[[4-(methyliminomethyl)oxan-4-yl]methylamino]-2-pyridinyl]-2-pyridinyl]-1-N-(2-methoxyethyl)cyclohexane-1,4-diamine is C/N=C/C1(CNc2cccc(-c3cc(NC4CCC(NCCOC)CC4)ncc3F)n2)CCOCC1.
What is the InChIKey of 4-N-[5-fluoro-4-[6-[[4-(methyliminomethyl)oxan-4-yl]methylamino]-2-pyridinyl]-2-pyridinyl]-1-N-(2-methoxyethyl)cyclohexane-1,4-diamine?
The InChIKey is XFBMLUIANTWDIT-RDRPBHBLSA-N. The full InChI is InChI=1S/C27H39FN6O2/c1-29-18-27(10-13-36-14-11-27)19-32-25-5-3-4-24(34-25)22-16-26(31-17-23(22)28)33-21-8-6-20(7-9-21)30-12-15-35-2/h3-5,16-18,20-21,30H,6-15,19H2,1-2H3,(H,31,33)(H,32,34)/b29-18+.
What are the key properties of 4-N-[5-fluoro-4-[6-[[4-(methyliminomethyl)oxan-4-yl]methylamino]-2-pyridinyl]-2-pyridinyl]-1-N-(2-methoxyethyl)cyclohexane-1,4-diamine?
4-N-[5-fluoro-4-[6-[[4-(methyliminomethyl)oxan-4-yl]methylamino]-2-pyridinyl]-2-pyridinyl]-1-N-(2-methoxyethyl)cyclohexane-1,4-diamine has a molecular weight of 498.65 g/mol, XLogP of 4.15, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[5-fluoro-4-[6-[[4-(methyliminomethyl)oxan-4-yl]methylamino]-2-pyridinyl]-2-pyridinyl]-1-N-(2-methoxyethyl)cyclohexane-1,4-diamine is sourced from PubChem (CID 123195589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).