cis-(1S,2R)-N-[8-amino-5-bromo-6-(4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]-2-(cyanomethyl)cyclopropane-1-carboxamide

C20H17BrN6O — CID 139468763

IUPACcis-(1S,2R)-N-[8-amino-5-bromo-6-(4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]-2-(cyanomethyl)cyclopropane-1-carboxamide
SMILESCc1ccncc1-c1nc(N)c2cnc(NC(=O)[C@H]3C[C@@H]3CC#N)cc2c1Br
InChIInChI=1S/C20H17BrN6O/c1-10-3-5-24-8-14(10)18-17(21)13-7-16(25-9-15(13)19(23)27-18)26-20(28)12-6-11(12)2-4-22/h3,5,7-9,11-12H,2,6H2,1H3,(H2,23,27)(H,25,26,28)/t11-,12-/m0/s1
InChIKeyZERRTXLIOYDEGN-RYUDHWBXSA-N
MW437.30 g/mol
LogP3.83
Rot. Bonds4

About cis-(1S,2R)-N-[8-amino-5-bromo-6-(4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]-2-(cyanomethyl)cyclopropane-1-carboxamide

cis-(1S,2R)-N-[8-amino-5-bromo-6-(4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]-2-(cyanomethyl)cyclopropane-1-carboxamide (PubChem CID 139468763) has the molecular formula C20H17BrN6O and a molecular weight of 437.30 g/mol. Its IUPAC name is cis-(1S,2R)-N-[8-amino-5-bromo-6-(4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]-2-(cyanomethyl)cyclopropane-1-carboxamide.

Molecular Properties

Compound Namecis-(1S,2R)-N-[8-amino-5-bromo-6-(4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]-2-(cyanomethyl)cyclopropane-1-carboxamide
PubChem CID139468763
Molecular FormulaC20H17BrN6O
Molecular Weight437.30 g/mol
Exact Mass436.06
IUPAC Namecis-(1S,2R)-N-[8-amino-5-bromo-6-(4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]-2-(cyanomethyl)cyclopropane-1-carboxamide
SMILESCc1ccncc1-c1nc(N)c2cnc(NC(=O)[C@H]3C[C@@H]3CC#N)cc2c1Br
InChIInChI=1S/C20H17BrN6O/c1-10-3-5-24-8-14(10)18-17(21)13-7-16(25-9-15(13)19(23)27-18)26-20(28)12-6-11(12)2-4-22/h3,5,7-9,11-12H,2,6H2,1H3,(H2,23,27)(H,25,26,28)/t11-,12-/m0/s1
InChIKeyZERRTXLIOYDEGN-RYUDHWBXSA-N
XLogP3.83
TPSA117.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.30
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

cis-(1R,2R)-N-[8-amino-5-bromo-6-(4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]-2-(isocyanomethyl)cyclopropane-1-carboxamide
CID 153428292
(1R)-N-[8-amino-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-(cyanomethyl)cyclopropane-1-carboxamide
CID 142448089
N-[8-amino-6-(4-methyl-6-phenyl-3-pyridinyl)-2,7-naphthyridin-3-yl]-2-(cyanomethyl)cyclopropane-1-carboxamide
CID 135344747
cis-(1R,2S)-N-[8-amino-6-(5-amino-4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-(cyanomethyl)cyclopropane-1-carboxamide
CID 135343553
[(1R,2R)-2-[[8-amino-6-(4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]carbamoyl]cyclopropyl]methyl acetate
CID 140921107
cis-(1S,2R)-N-[8-amino-6-(2-fluoro-6-methylphenyl)-2,7-naphthyridin-3-yl]-2-(cyanomethyl)cyclopropane-1-carboxamide
CID 135345456
N-[8-amino-6-(2-chloro-6-methylphenyl)-2,7-naphthyridin-3-yl]-2-(cyanomethyl)cyclopropane-1-carboxamide
CID 135344570
trans-(1R,2S)-N-[8-amino-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-(hydroxymethyl)cyclopropane-1-carboxamide
CID 135342878
(1S,2R,3S)-N-[8-amino-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-(cyanomethyl)-3-methylcyclopropane-1-carboxamide
CID 167844823
cis-(1R,2S)-N-[8-amino-6-[4-methyl-6-(1-methylpyrazol-4-yl)-3-pyridinyl]-2,7-naphthyridin-3-yl]-2-(cyanomethyl)cyclopropane-1-carboxamide
CID 135344871
N-[8-amino-6-[4-methyl-6-(1-methylpyrazol-4-yl)-3-pyridinyl]-2,7-naphthyridin-3-yl]-2-(cyanomethyl)cyclopropane-1-carboxamide
CID 135344868
N-[7-bromo-8-chloro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide
CID 135342853

Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R)-N-[8-amino-5-bromo-6-(4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]-2-(cyanomethyl)cyclopropane-1-carboxamide?
The IUPAC name of cis-(1S,2R)-N-[8-amino-5-bromo-6-(4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]-2-(cyanomethyl)cyclopropane-1-carboxamide (CID 139468763) is cis-(1S,2R)-N-[8-amino-5-bromo-6-(4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]-2-(cyanomethyl)cyclopropane-1-carboxamide.
What is the SMILES notation for cis-(1S,2R)-N-[8-amino-5-bromo-6-(4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]-2-(cyanomethyl)cyclopropane-1-carboxamide?
The canonical SMILES for cis-(1S,2R)-N-[8-amino-5-bromo-6-(4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]-2-(cyanomethyl)cyclopropane-1-carboxamide is Cc1ccncc1-c1nc(N)c2cnc(NC(=O)[C@H]3C[C@@H]3CC#N)cc2c1Br.
What is the InChIKey of cis-(1S,2R)-N-[8-amino-5-bromo-6-(4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]-2-(cyanomethyl)cyclopropane-1-carboxamide?
The InChIKey is ZERRTXLIOYDEGN-RYUDHWBXSA-N. The full InChI is InChI=1S/C20H17BrN6O/c1-10-3-5-24-8-14(10)18-17(21)13-7-16(25-9-15(13)19(23)27-18)26-20(28)12-6-11(12)2-4-22/h3,5,7-9,11-12H,2,6H2,1H3,(H2,23,27)(H,25,26,28)/t11-,12-/m0/s1.
What are the key properties of cis-(1S,2R)-N-[8-amino-5-bromo-6-(4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]-2-(cyanomethyl)cyclopropane-1-carboxamide?
cis-(1S,2R)-N-[8-amino-5-bromo-6-(4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]-2-(cyanomethyl)cyclopropane-1-carboxamide has a molecular weight of 437.30 g/mol, XLogP of 3.83, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2R)-N-[8-amino-5-bromo-6-(4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]-2-(cyanomethyl)cyclopropane-1-carboxamide is sourced from PubChem (CID 139468763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).