cis-(1S,2S)-N-[8-amino-6-[4-(1H-pyrazol-5-yl)-3-pyridinyl]-2,7-naphthyridin-3-yl]-2-(methyliminomethyl)cyclopropane-1-carboxamide

C22H20N8O — CID 139468733

IUPACcis-(1S,2S)-N-[8-amino-6-[4-(1H-pyrazol-5-yl)-3-pyridinyl]-2,7-naphthyridin-3-yl]-2-(methyliminomethyl)cyclopropane-1-carboxamide
SMILESC/N=C/[C@H]1C[C@@H]1C(=O)Nc1cc2cc(-c3cnccc3-c3ccn[nH]3)nc(N)c2cn1
InChIInChI=1S/C22H20N8O/c1-24-9-13-6-15(13)22(31)29-20-8-12-7-19(28-21(23)16(12)11-26-20)17-10-25-4-2-14(17)18-3-5-27-30-18/h2-5,7-11,13,15H,6H2,1H3,(H2,23,28)(H,27,30)(H,26,29,31)/b24-9+/t13-,15+/m1/s1
InChIKeyIILCOGCTJSYLMQ-LZEDMLFHSA-N
MW412.46 g/mol
LogP2.94
Rot. Bonds5

About cis-(1S,2S)-N-[8-amino-6-[4-(1H-pyrazol-5-yl)-3-pyridinyl]-2,7-naphthyridin-3-yl]-2-(methyliminomethyl)cyclopropane-1-carboxamide

cis-(1S,2S)-N-[8-amino-6-[4-(1H-pyrazol-5-yl)-3-pyridinyl]-2,7-naphthyridin-3-yl]-2-(methyliminomethyl)cyclopropane-1-carboxamide (PubChem CID 139468733) has the molecular formula C22H20N8O and a molecular weight of 412.46 g/mol. Its IUPAC name is cis-(1S,2S)-N-[8-amino-6-[4-(1H-pyrazol-5-yl)-3-pyridinyl]-2,7-naphthyridin-3-yl]-2-(methyliminomethyl)cyclopropane-1-carboxamide.

Molecular Properties

Compound Namecis-(1S,2S)-N-[8-amino-6-[4-(1H-pyrazol-5-yl)-3-pyridinyl]-2,7-naphthyridin-3-yl]-2-(methyliminomethyl)cyclopropane-1-carboxamide
PubChem CID139468733
Molecular FormulaC22H20N8O
Molecular Weight412.46 g/mol
Exact Mass412.18
IUPAC Namecis-(1S,2S)-N-[8-amino-6-[4-(1H-pyrazol-5-yl)-3-pyridinyl]-2,7-naphthyridin-3-yl]-2-(methyliminomethyl)cyclopropane-1-carboxamide
SMILESC/N=C/[C@H]1C[C@@H]1C(=O)Nc1cc2cc(-c3cnccc3-c3ccn[nH]3)nc(N)c2cn1
InChIInChI=1S/C22H20N8O/c1-24-9-13-6-15(13)22(31)29-20-8-12-7-19(28-21(23)16(12)11-26-20)17-10-25-4-2-14(17)18-3-5-27-30-18/h2-5,7-11,13,15H,6H2,1H3,(H2,23,28)(H,27,30)(H,26,29,31)/b24-9+/t13-,15+/m1/s1
InChIKeyIILCOGCTJSYLMQ-LZEDMLFHSA-N
XLogP2.94
TPSA134.83 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.46
LogP ≤ 52.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

cis-(1R,2R)-N-[8-amino-6-[4-(1H-pyrazol-5-yl)-3-pyridinyl]-2,7-naphthyridin-3-yl]-2-(methyliminomethyl)cyclopropane-1-carboxamide
CID 163646231
cis-(1R,2R)-N-[8-amino-6-(4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]-2-formylcyclopropane-1-carboxamide
CID 139469052
[(1R,2R)-2-[[8-amino-6-(4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]carbamoyl]cyclopropyl]methyl acetate
CID 140921107
N-[8-amino-6-(4-ethyl-3-pyridinyl)-2,7-naphthyridin-3-yl]cyclopropanecarboxamide
CID 135344454
N-[8-amino-6-(4-propan-2-yl-3-pyridinyl)-2,7-naphthyridin-3-yl]-2-cyanocyclopropane-1-carboxamide
CID 135344416
N-[8-amino-6-(4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]-2-(oxan-4-yl)cyclopropane-1-carboxamide
CID 135345062
trans-(1R,2R)-N-[8-amino-6-(2-methylphenyl)-2,7-naphthyridin-3-yl]-2-pyridin-3-ylcyclopropane-1-carboxamide
CID 158709120
N-[8-amino-6-(4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]spiro[2.2]pentane-2-carboxamide
CID 135344663
cis-(1R,2S)-N-[8-amino-6-(3,4-dihydro-2H-pyrido[4,3-b][1,4]oxazin-8-yl)-2,7-naphthyridin-3-yl]-2-methylcyclopropane-1-carboxamide
CID 152996015
trans-(1R,2R)-N-[8-amino-6-(2-methylphenyl)-2,7-naphthyridin-3-yl]-2-(2-oxo-1,3-oxazolidin-5-yl)cyclopropane-1-carboxamide
CID 160702404
trans-(1S,2S)-N-[8-amino-6-[4-(2-hydroxyethyl)-3-pyridinyl]-2,7-naphthyridin-3-yl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide
CID 135344959
N-[8-amino-6-(4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]-3-oxabicyclo[3.1.0]hexane-6-carboxamide
CID 135345211

Frequently Asked Questions

What is the IUPAC name of cis-(1S,2S)-N-[8-amino-6-[4-(1H-pyrazol-5-yl)-3-pyridinyl]-2,7-naphthyridin-3-yl]-2-(methyliminomethyl)cyclopropane-1-carboxamide?
The IUPAC name of cis-(1S,2S)-N-[8-amino-6-[4-(1H-pyrazol-5-yl)-3-pyridinyl]-2,7-naphthyridin-3-yl]-2-(methyliminomethyl)cyclopropane-1-carboxamide (CID 139468733) is cis-(1S,2S)-N-[8-amino-6-[4-(1H-pyrazol-5-yl)-3-pyridinyl]-2,7-naphthyridin-3-yl]-2-(methyliminomethyl)cyclopropane-1-carboxamide.
What is the SMILES notation for cis-(1S,2S)-N-[8-amino-6-[4-(1H-pyrazol-5-yl)-3-pyridinyl]-2,7-naphthyridin-3-yl]-2-(methyliminomethyl)cyclopropane-1-carboxamide?
The canonical SMILES for cis-(1S,2S)-N-[8-amino-6-[4-(1H-pyrazol-5-yl)-3-pyridinyl]-2,7-naphthyridin-3-yl]-2-(methyliminomethyl)cyclopropane-1-carboxamide is C/N=C/[C@H]1C[C@@H]1C(=O)Nc1cc2cc(-c3cnccc3-c3ccn[nH]3)nc(N)c2cn1.
What is the InChIKey of cis-(1S,2S)-N-[8-amino-6-[4-(1H-pyrazol-5-yl)-3-pyridinyl]-2,7-naphthyridin-3-yl]-2-(methyliminomethyl)cyclopropane-1-carboxamide?
The InChIKey is IILCOGCTJSYLMQ-LZEDMLFHSA-N. The full InChI is InChI=1S/C22H20N8O/c1-24-9-13-6-15(13)22(31)29-20-8-12-7-19(28-21(23)16(12)11-26-20)17-10-25-4-2-14(17)18-3-5-27-30-18/h2-5,7-11,13,15H,6H2,1H3,(H2,23,28)(H,27,30)(H,26,29,31)/b24-9+/t13-,15+/m1/s1.
What are the key properties of cis-(1S,2S)-N-[8-amino-6-[4-(1H-pyrazol-5-yl)-3-pyridinyl]-2,7-naphthyridin-3-yl]-2-(methyliminomethyl)cyclopropane-1-carboxamide?
cis-(1S,2S)-N-[8-amino-6-[4-(1H-pyrazol-5-yl)-3-pyridinyl]-2,7-naphthyridin-3-yl]-2-(methyliminomethyl)cyclopropane-1-carboxamide has a molecular weight of 412.46 g/mol, XLogP of 2.94, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2S)-N-[8-amino-6-[4-(1H-pyrazol-5-yl)-3-pyridinyl]-2,7-naphthyridin-3-yl]-2-(methyliminomethyl)cyclopropane-1-carboxamide is sourced from PubChem (CID 139468733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).