6-[[1-[(1S)-1-aminoethyl]cyclobutyl]amino]-5-fluoro-2-[[5-(4-methylpyrazol-1-yl)-3-pyridinyl]amino]pyridine-3-carboxamide

C21H25FN8O — CID 163746101

IUPAC6-[[1-[(1S)-1-aminoethyl]cyclobutyl]amino]-5-fluoro-2-[[5-(4-methylpyrazol-1-yl)-3-pyridinyl]amino]pyridine-3-carboxamide
SMILESCc1cnn(-c2cncc(Nc3nc(NC4([C@H](C)N)CCC4)c(F)cc3C(N)=O)c2)c1
InChIInChI=1S/C21H25FN8O/c1-12-8-26-30(11-12)15-6-14(9-25-10-15)27-19-16(18(24)31)7-17(22)20(28-19)29-21(13(2)23)4-3-5-21/h6-11,13H,3-5,23H2,1-2H3,(H2,24,31)(H2,27,28,29)/t13-/m0/s1
InChIKeyLLZXYBWEBREIQG-ZDUSSCGKSA-N
MW424.48 g/mol
LogP2.63
Rot. Bonds7

About 6-[[1-[(1S)-1-aminoethyl]cyclobutyl]amino]-5-fluoro-2-[[5-(4-methylpyrazol-1-yl)-3-pyridinyl]amino]pyridine-3-carboxamide

6-[[1-[(1S)-1-aminoethyl]cyclobutyl]amino]-5-fluoro-2-[[5-(4-methylpyrazol-1-yl)-3-pyridinyl]amino]pyridine-3-carboxamide (PubChem CID 163746101) has the molecular formula C21H25FN8O and a molecular weight of 424.48 g/mol. Its IUPAC name is 6-[[1-[(1S)-1-aminoethyl]cyclobutyl]amino]-5-fluoro-2-[[5-(4-methylpyrazol-1-yl)-3-pyridinyl]amino]pyridine-3-carboxamide.

Molecular Properties

Compound Name6-[[1-[(1S)-1-aminoethyl]cyclobutyl]amino]-5-fluoro-2-[[5-(4-methylpyrazol-1-yl)-3-pyridinyl]amino]pyridine-3-carboxamide
PubChem CID163746101
Molecular FormulaC21H25FN8O
Molecular Weight424.48 g/mol
Exact Mass424.21
IUPAC Name6-[[1-[(1S)-1-aminoethyl]cyclobutyl]amino]-5-fluoro-2-[[5-(4-methylpyrazol-1-yl)-3-pyridinyl]amino]pyridine-3-carboxamide
SMILESCc1cnn(-c2cncc(Nc3nc(NC4([C@H](C)N)CCC4)c(F)cc3C(N)=O)c2)c1
InChIInChI=1S/C21H25FN8O/c1-12-8-26-30(11-12)15-6-14(9-25-10-15)27-19-16(18(24)31)7-17(22)20(28-19)29-21(13(2)23)4-3-5-21/h6-11,13H,3-5,23H2,1-2H3,(H2,24,31)(H2,27,28,29)/t13-/m0/s1
InChIKeyLLZXYBWEBREIQG-ZDUSSCGKSA-N
XLogP2.63
TPSA136.77 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.48
LogP ≤ 52.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

6-[[(1R,2R)-2-amino-3,3-difluorocyclohexyl]amino]-5-fluoro-2-[(5-methyl-3-pyridinyl)amino]pyridine-3-carboxamide
CID 67775471
6-[[1-[(1S)-1-aminoethyl]cyclopentyl]amino]-2-[[3-(difluoromethoxy)-1-methylindazol-5-yl]amino]-5-fluoropyridine-3-carboxamide
CID 163823366
6-[[(1R,2S)-2-aminocyclohexyl]amino]-5-fluoro-2-[(5-pyrazol-1-yl-3-pyridinyl)amino]pyridine-3-carboxamide
CID 67777059
5-fluoro-2-[(7-fluoro-3-methoxy-1-methylindazol-5-yl)amino]-6-[(1-propan-2-ylcyclobutyl)amino]pyridine-3-carboxamide
CID 134188100
5-fluoro-2-[(5-imidazol-1-yl-3-pyridinyl)amino]-6-[[(1R,2S)-2-(methylamino)cyclohexyl]amino]pyridine-3-carboxamide
CID 129192209
6-[(2-aminocyclohexyl)amino]-5-fluoro-2-[[5-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]pyridine-3-carboxamide
CID 135305758
6-(3-aminobutan-2-ylamino)-5-fluoro-2-[(5-phenyl-3-pyridinyl)amino]pyridine-3-carboxamide
CID 135305661
6-[[(1R,2S)-2-aminocyclohexyl]amino]-5-fluoro-2-[(1-propan-2-ylpyrazol-4-yl)amino]pyridine-3-carboxamide
CID 69284871
6-[(1-amino-1-oxobutan-2-yl)-methylamino]-5-fluoro-2-[(5-methyl-3-pyridinyl)amino]pyridine-3-carboxamide
CID 123968917
6-[[(1R,2R)-2-amino-3,3-difluorocyclohexyl]amino]-5-fluoro-2-[3-(triazol-2-yl)anilino]pyridine-3-carboxamide
CID 57335964
6-[[(2S)-2-aminopropyl]amino]-5-fluoro-2-[3-(triazol-2-yl)anilino]pyridine-3-carboxamide
CID 57335824
6-[(1-aminocyclopropyl)methylamino]-5-fluoro-2-(4-methylanilino)pyridine-3-carboxamide
CID 129192976

Frequently Asked Questions

What is the IUPAC name of 6-[[1-[(1S)-1-aminoethyl]cyclobutyl]amino]-5-fluoro-2-[[5-(4-methylpyrazol-1-yl)-3-pyridinyl]amino]pyridine-3-carboxamide?
The IUPAC name of 6-[[1-[(1S)-1-aminoethyl]cyclobutyl]amino]-5-fluoro-2-[[5-(4-methylpyrazol-1-yl)-3-pyridinyl]amino]pyridine-3-carboxamide (CID 163746101) is 6-[[1-[(1S)-1-aminoethyl]cyclobutyl]amino]-5-fluoro-2-[[5-(4-methylpyrazol-1-yl)-3-pyridinyl]amino]pyridine-3-carboxamide.
What is the SMILES notation for 6-[[1-[(1S)-1-aminoethyl]cyclobutyl]amino]-5-fluoro-2-[[5-(4-methylpyrazol-1-yl)-3-pyridinyl]amino]pyridine-3-carboxamide?
The canonical SMILES for 6-[[1-[(1S)-1-aminoethyl]cyclobutyl]amino]-5-fluoro-2-[[5-(4-methylpyrazol-1-yl)-3-pyridinyl]amino]pyridine-3-carboxamide is Cc1cnn(-c2cncc(Nc3nc(NC4([C@H](C)N)CCC4)c(F)cc3C(N)=O)c2)c1.
What is the InChIKey of 6-[[1-[(1S)-1-aminoethyl]cyclobutyl]amino]-5-fluoro-2-[[5-(4-methylpyrazol-1-yl)-3-pyridinyl]amino]pyridine-3-carboxamide?
The InChIKey is LLZXYBWEBREIQG-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H25FN8O/c1-12-8-26-30(11-12)15-6-14(9-25-10-15)27-19-16(18(24)31)7-17(22)20(28-19)29-21(13(2)23)4-3-5-21/h6-11,13H,3-5,23H2,1-2H3,(H2,24,31)(H2,27,28,29)/t13-/m0/s1.
What are the key properties of 6-[[1-[(1S)-1-aminoethyl]cyclobutyl]amino]-5-fluoro-2-[[5-(4-methylpyrazol-1-yl)-3-pyridinyl]amino]pyridine-3-carboxamide?
6-[[1-[(1S)-1-aminoethyl]cyclobutyl]amino]-5-fluoro-2-[[5-(4-methylpyrazol-1-yl)-3-pyridinyl]amino]pyridine-3-carboxamide has a molecular weight of 424.48 g/mol, XLogP of 2.63, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[1-[(1S)-1-aminoethyl]cyclobutyl]amino]-5-fluoro-2-[[5-(4-methylpyrazol-1-yl)-3-pyridinyl]amino]pyridine-3-carboxamide is sourced from PubChem (CID 163746101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).