N-[4-amino-2-(dimethylamino)-5-[[3-(2-hydroxypropan-2-yl)cyclobutyl]iminomethyl]phenyl]-6-fluoropyridine-2-carboxamide

C22H28FN5O2 — CID 166774502

IUPACN-[4-amino-2-(dimethylamino)-5-[[3-(2-hydroxypropan-2-yl)cyclobutyl]iminomethyl]phenyl]-6-fluoropyridine-2-carboxamide
SMILESCN(C)c1cc(N)c(/C=N/C2CC(C(C)(C)O)C2)cc1NC(=O)c1cccc(F)n1
InChIInChI=1S/C22H28FN5O2/c1-22(2,30)14-9-15(10-14)25-12-13-8-18(19(28(3)4)11-16(13)24)27-21(29)17-6-5-7-20(23)26-17/h5-8,11-12,14-15,30H,9-10,24H2,1-4H3,(H,27,29)/b25-12+
InChIKeyJJYAZKMNZQULCX-BRJLIKDPSA-N
MW413.50 g/mol
LogP3.09
Rot. Bonds6

About N-[4-amino-2-(dimethylamino)-5-[[3-(2-hydroxypropan-2-yl)cyclobutyl]iminomethyl]phenyl]-6-fluoropyridine-2-carboxamide

N-[4-amino-2-(dimethylamino)-5-[[3-(2-hydroxypropan-2-yl)cyclobutyl]iminomethyl]phenyl]-6-fluoropyridine-2-carboxamide (PubChem CID 166774502) has the molecular formula C22H28FN5O2 and a molecular weight of 413.50 g/mol. Its IUPAC name is N-[4-amino-2-(dimethylamino)-5-[[3-(2-hydroxypropan-2-yl)cyclobutyl]iminomethyl]phenyl]-6-fluoropyridine-2-carboxamide.

Molecular Properties

Compound NameN-[4-amino-2-(dimethylamino)-5-[[3-(2-hydroxypropan-2-yl)cyclobutyl]iminomethyl]phenyl]-6-fluoropyridine-2-carboxamide
PubChem CID166774502
Molecular FormulaC22H28FN5O2
Molecular Weight413.50 g/mol
Exact Mass413.22
IUPAC NameN-[4-amino-2-(dimethylamino)-5-[[3-(2-hydroxypropan-2-yl)cyclobutyl]iminomethyl]phenyl]-6-fluoropyridine-2-carboxamide
SMILESCN(C)c1cc(N)c(/C=N/C2CC(C(C)(C)O)C2)cc1NC(=O)c1cccc(F)n1
InChIInChI=1S/C22H28FN5O2/c1-22(2,30)14-9-15(10-14)25-12-13-8-18(19(28(3)4)11-16(13)24)27-21(29)17-6-5-7-20(23)26-17/h5-8,11-12,14-15,30H,9-10,24H2,1-4H3,(H,27,29)/b25-12+
InChIKeyJJYAZKMNZQULCX-BRJLIKDPSA-N
XLogP3.09
TPSA103.84 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.50
LogP ≤ 53.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-amino-2-(dimethylamino)-5-[[3-(2-hydroxypropan-2-yl)cyclobutyl]iminomethyl]phenyl]-6-fluoropyridine-2-carboxamide?
The IUPAC name of N-[4-amino-2-(dimethylamino)-5-[[3-(2-hydroxypropan-2-yl)cyclobutyl]iminomethyl]phenyl]-6-fluoropyridine-2-carboxamide (CID 166774502) is N-[4-amino-2-(dimethylamino)-5-[[3-(2-hydroxypropan-2-yl)cyclobutyl]iminomethyl]phenyl]-6-fluoropyridine-2-carboxamide.
What is the SMILES notation for N-[4-amino-2-(dimethylamino)-5-[[3-(2-hydroxypropan-2-yl)cyclobutyl]iminomethyl]phenyl]-6-fluoropyridine-2-carboxamide?
The canonical SMILES for N-[4-amino-2-(dimethylamino)-5-[[3-(2-hydroxypropan-2-yl)cyclobutyl]iminomethyl]phenyl]-6-fluoropyridine-2-carboxamide is CN(C)c1cc(N)c(/C=N/C2CC(C(C)(C)O)C2)cc1NC(=O)c1cccc(F)n1.
What is the InChIKey of N-[4-amino-2-(dimethylamino)-5-[[3-(2-hydroxypropan-2-yl)cyclobutyl]iminomethyl]phenyl]-6-fluoropyridine-2-carboxamide?
The InChIKey is JJYAZKMNZQULCX-BRJLIKDPSA-N. The full InChI is InChI=1S/C22H28FN5O2/c1-22(2,30)14-9-15(10-14)25-12-13-8-18(19(28(3)4)11-16(13)24)27-21(29)17-6-5-7-20(23)26-17/h5-8,11-12,14-15,30H,9-10,24H2,1-4H3,(H,27,29)/b25-12+.
What are the key properties of N-[4-amino-2-(dimethylamino)-5-[[3-(2-hydroxypropan-2-yl)cyclobutyl]iminomethyl]phenyl]-6-fluoropyridine-2-carboxamide?
N-[4-amino-2-(dimethylamino)-5-[[3-(2-hydroxypropan-2-yl)cyclobutyl]iminomethyl]phenyl]-6-fluoropyridine-2-carboxamide has a molecular weight of 413.50 g/mol, XLogP of 3.09, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-amino-2-(dimethylamino)-5-[[3-(2-hydroxypropan-2-yl)cyclobutyl]iminomethyl]phenyl]-6-fluoropyridine-2-carboxamide is sourced from PubChem (CID 166774502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).