N-[3-[[(2-amino-3-pyridinyl)amino]methyl]-4-fluorophenyl]-5-(2-methoxyethoxy)pyridine-2-carboxamide

C21H22FN5O3 — CID 70234536

IUPACN-[3-[[(2-amino-3-pyridinyl)amino]methyl]-4-fluorophenyl]-5-(2-methoxyethoxy)pyridine-2-carboxamide
SMILESCOCCOc1ccc(C(=O)Nc2ccc(F)c(CNc3cccnc3N)c2)nc1
InChIInChI=1S/C21H22FN5O3/c1-29-9-10-30-16-5-7-19(26-13-16)21(28)27-15-4-6-17(22)14(11-15)12-25-18-3-2-8-24-20(18)23/h2-8,11,13,25H,9-10,12H2,1H3,(H2,23,24)(H,27,28)
InChIKeyYOKCBGDVEVRFKP-UHFFFAOYSA-N
MW411.44 g/mol
LogP3.09
Rot. Bonds9

About N-[3-[[(2-amino-3-pyridinyl)amino]methyl]-4-fluorophenyl]-5-(2-methoxyethoxy)pyridine-2-carboxamide

N-[3-[[(2-amino-3-pyridinyl)amino]methyl]-4-fluorophenyl]-5-(2-methoxyethoxy)pyridine-2-carboxamide (PubChem CID 70234536) has the molecular formula C21H22FN5O3 and a molecular weight of 411.44 g/mol. Its IUPAC name is N-[3-[[(2-amino-3-pyridinyl)amino]methyl]-4-fluorophenyl]-5-(2-methoxyethoxy)pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[3-[[(2-amino-3-pyridinyl)amino]methyl]-4-fluorophenyl]-5-(2-methoxyethoxy)pyridine-2-carboxamide
PubChem CID70234536
Molecular FormulaC21H22FN5O3
Molecular Weight411.44 g/mol
Exact Mass411.17
IUPAC NameN-[3-[[(2-amino-3-pyridinyl)amino]methyl]-4-fluorophenyl]-5-(2-methoxyethoxy)pyridine-2-carboxamide
SMILESCOCCOc1ccc(C(=O)Nc2ccc(F)c(CNc3cccnc3N)c2)nc1
InChIInChI=1S/C21H22FN5O3/c1-29-9-10-30-16-5-7-19(26-13-16)21(28)27-15-4-6-17(22)14(11-15)12-25-18-3-2-8-24-20(18)23/h2-8,11,13,25H,9-10,12H2,1H3,(H2,23,24)(H,27,28)
InChIKeyYOKCBGDVEVRFKP-UHFFFAOYSA-N
XLogP3.09
TPSA111.39 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.44
LogP ≤ 53.09
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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Related Compounds

N-[3-[[(2-amino-3-pyridinyl)amino]methyl]-4-fluorophenyl]-5-(2-ethoxyethoxy)pyrazine-2-carboxamide
CID 70235085
N-[3-[[(2-amino-3-pyridinyl)amino]methyl]-4-fluorophenyl]-5-methylsulfanylpyrazine-2-carboxamide
CID 70235300
N-[3-[[(2-amino-3-pyridinyl)amino]methyl]-4-fluorophenyl]-5-(4-methoxybut-2-ynoxy)pyrazine-2-carboxamide
CID 70235180
N-[3-[[(2-amino-3-pyridinyl)amino]methyl]-4-fluorophenyl]-5-[(E)-but-2-enoxy]pyrazine-2-carboxamide
CID 70233657
N-[3-[[(2-amino-3-pyridinyl)amino]methyl]-4-fluorophenyl]-2,4-dichlorobenzamide
CID 70233646
N-[3-[[(2-amino-3-pyridinyl)amino]methyl]-4-fluorophenyl]-3,5-difluoropyridine-2-carboxamide
CID 70235259
N-[3-[[(2-amino-3-pyridinyl)amino]methyl]-4-fluorophenyl]-3-methylfuran-2-carboxamide
CID 45381482
N-[2-[[(2-amino-3-pyridinyl)amino]methyl]-4-pyridinyl]-5-chloropyridine-2-carboxamide
CID 70233906
N-[3-[[(2-amino-3-pyridinyl)amino]methyl]-4-fluorophenyl]-5-fluoro-3-methyl-1-benzofuran-2-carboxamide
CID 70233497
N-(4-fluoro-3-propylphenyl)-5-methoxypyridine-2-carboxamide
CID 126634300
2-[3-[[(2-amino-3-pyridinyl)amino]methyl]-4-fluorophenyl]-1-(5-methylsulfanylpyrazin-2-yl)ethanone
CID 58449335
N-[2-[[(2-amino-3-pyridinyl)amino]methyl]-4-pyridinyl]-3-fluoropyridine-2-carboxamide
CID 70234157

Frequently Asked Questions

What is the IUPAC name of N-[3-[[(2-amino-3-pyridinyl)amino]methyl]-4-fluorophenyl]-5-(2-methoxyethoxy)pyridine-2-carboxamide?
The IUPAC name of N-[3-[[(2-amino-3-pyridinyl)amino]methyl]-4-fluorophenyl]-5-(2-methoxyethoxy)pyridine-2-carboxamide (CID 70234536) is N-[3-[[(2-amino-3-pyridinyl)amino]methyl]-4-fluorophenyl]-5-(2-methoxyethoxy)pyridine-2-carboxamide.
What is the SMILES notation for N-[3-[[(2-amino-3-pyridinyl)amino]methyl]-4-fluorophenyl]-5-(2-methoxyethoxy)pyridine-2-carboxamide?
The canonical SMILES for N-[3-[[(2-amino-3-pyridinyl)amino]methyl]-4-fluorophenyl]-5-(2-methoxyethoxy)pyridine-2-carboxamide is COCCOc1ccc(C(=O)Nc2ccc(F)c(CNc3cccnc3N)c2)nc1.
What is the InChIKey of N-[3-[[(2-amino-3-pyridinyl)amino]methyl]-4-fluorophenyl]-5-(2-methoxyethoxy)pyridine-2-carboxamide?
The InChIKey is YOKCBGDVEVRFKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN5O3/c1-29-9-10-30-16-5-7-19(26-13-16)21(28)27-15-4-6-17(22)14(11-15)12-25-18-3-2-8-24-20(18)23/h2-8,11,13,25H,9-10,12H2,1H3,(H2,23,24)(H,27,28).
What are the key properties of N-[3-[[(2-amino-3-pyridinyl)amino]methyl]-4-fluorophenyl]-5-(2-methoxyethoxy)pyridine-2-carboxamide?
N-[3-[[(2-amino-3-pyridinyl)amino]methyl]-4-fluorophenyl]-5-(2-methoxyethoxy)pyridine-2-carboxamide has a molecular weight of 411.44 g/mol, XLogP of 3.09, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[(2-amino-3-pyridinyl)amino]methyl]-4-fluorophenyl]-5-(2-methoxyethoxy)pyridine-2-carboxamide is sourced from PubChem (CID 70234536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).