2-[4-[(aminomethylideneamino)methylideneamino]anilino]-5-fluoro-6-[[(1R,2S)-2-(methylamino)cyclohexyl]amino]pyridine-3-carboxamide

C21H27FN8O — CID 129192888

IUPAC2-[4-[(aminomethylideneamino)methylideneamino]anilino]-5-fluoro-6-[[(1R,2S)-2-(methylamino)cyclohexyl]amino]pyridine-3-carboxamide
SMILESCN[C@H]1CCCC[C@H]1Nc1nc(Nc2ccc(/N=C/N=C/N)cc2)c(C(N)=O)cc1F
InChIInChI=1S/C21H27FN8O/c1-25-17-4-2-3-5-18(17)29-21-16(22)10-15(19(24)31)20(30-21)28-14-8-6-13(7-9-14)27-12-26-11-23/h6-12,17-18,25H,2-5H2,1H3,(H2,24,31)(H2,23,26,27)(H2,28,29,30)/t17-,18+/m0/s1
InChIKeyRCAFDZFCSFBRIX-ZWKOTPCHSA-N
MW426.50 g/mol
LogP2.65
Rot. Bonds8

About 2-[4-[(aminomethylideneamino)methylideneamino]anilino]-5-fluoro-6-[[(1R,2S)-2-(methylamino)cyclohexyl]amino]pyridine-3-carboxamide

2-[4-[(aminomethylideneamino)methylideneamino]anilino]-5-fluoro-6-[[(1R,2S)-2-(methylamino)cyclohexyl]amino]pyridine-3-carboxamide (PubChem CID 129192888) has the molecular formula C21H27FN8O and a molecular weight of 426.50 g/mol. Its IUPAC name is 2-[4-[(aminomethylideneamino)methylideneamino]anilino]-5-fluoro-6-[[(1R,2S)-2-(methylamino)cyclohexyl]amino]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-[4-[(aminomethylideneamino)methylideneamino]anilino]-5-fluoro-6-[[(1R,2S)-2-(methylamino)cyclohexyl]amino]pyridine-3-carboxamide
PubChem CID129192888
Molecular FormulaC21H27FN8O
Molecular Weight426.50 g/mol
Exact Mass426.23
IUPAC Name2-[4-[(aminomethylideneamino)methylideneamino]anilino]-5-fluoro-6-[[(1R,2S)-2-(methylamino)cyclohexyl]amino]pyridine-3-carboxamide
SMILESCN[C@H]1CCCC[C@H]1Nc1nc(Nc2ccc(/N=C/N=C/N)cc2)c(C(N)=O)cc1F
InChIInChI=1S/C21H27FN8O/c1-25-17-4-2-3-5-18(17)29-21-16(22)10-15(19(24)31)20(30-21)28-14-8-6-13(7-9-14)27-12-26-11-23/h6-12,17-18,25H,2-5H2,1H3,(H2,24,31)(H2,23,26,27)(H2,28,29,30)/t17-,18+/m0/s1
InChIKeyRCAFDZFCSFBRIX-ZWKOTPCHSA-N
XLogP2.65
TPSA142.81 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.50
LogP ≤ 52.65
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(aminomethylideneamino)methylideneamino]anilino]-5-fluoro-6-[[(1R,2S)-2-(methylamino)cyclohexyl]amino]pyridine-3-carboxamide?
The IUPAC name of 2-[4-[(aminomethylideneamino)methylideneamino]anilino]-5-fluoro-6-[[(1R,2S)-2-(methylamino)cyclohexyl]amino]pyridine-3-carboxamide (CID 129192888) is 2-[4-[(aminomethylideneamino)methylideneamino]anilino]-5-fluoro-6-[[(1R,2S)-2-(methylamino)cyclohexyl]amino]pyridine-3-carboxamide.
What is the SMILES notation for 2-[4-[(aminomethylideneamino)methylideneamino]anilino]-5-fluoro-6-[[(1R,2S)-2-(methylamino)cyclohexyl]amino]pyridine-3-carboxamide?
The canonical SMILES for 2-[4-[(aminomethylideneamino)methylideneamino]anilino]-5-fluoro-6-[[(1R,2S)-2-(methylamino)cyclohexyl]amino]pyridine-3-carboxamide is CN[C@H]1CCCC[C@H]1Nc1nc(Nc2ccc(/N=C/N=C/N)cc2)c(C(N)=O)cc1F.
What is the InChIKey of 2-[4-[(aminomethylideneamino)methylideneamino]anilino]-5-fluoro-6-[[(1R,2S)-2-(methylamino)cyclohexyl]amino]pyridine-3-carboxamide?
The InChIKey is RCAFDZFCSFBRIX-ZWKOTPCHSA-N. The full InChI is InChI=1S/C21H27FN8O/c1-25-17-4-2-3-5-18(17)29-21-16(22)10-15(19(24)31)20(30-21)28-14-8-6-13(7-9-14)27-12-26-11-23/h6-12,17-18,25H,2-5H2,1H3,(H2,24,31)(H2,23,26,27)(H2,28,29,30)/t17-,18+/m0/s1.
What are the key properties of 2-[4-[(aminomethylideneamino)methylideneamino]anilino]-5-fluoro-6-[[(1R,2S)-2-(methylamino)cyclohexyl]amino]pyridine-3-carboxamide?
2-[4-[(aminomethylideneamino)methylideneamino]anilino]-5-fluoro-6-[[(1R,2S)-2-(methylamino)cyclohexyl]amino]pyridine-3-carboxamide has a molecular weight of 426.50 g/mol, XLogP of 2.65, 8 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(aminomethylideneamino)methylideneamino]anilino]-5-fluoro-6-[[(1R,2S)-2-(methylamino)cyclohexyl]amino]pyridine-3-carboxamide is sourced from PubChem (CID 129192888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).