N-[2-[[(2-amino-3-pyridinyl)amino]methyl]-4-pyridinyl]-5-pent-3-ynoxypyrazine-2-carboxamide

C21H21N7O2 — CID 70235307

IUPACN-[2-[[(2-amino-3-pyridinyl)amino]methyl]-4-pyridinyl]-5-pent-3-ynoxypyrazine-2-carboxamide
SMILESCC#CCCOc1cnc(C(=O)Nc2ccnc(CNc3cccnc3N)c2)cn1
InChIInChI=1S/C21H21N7O2/c1-2-3-4-10-30-19-14-26-18(13-27-19)21(29)28-15-7-9-23-16(11-15)12-25-17-6-5-8-24-20(17)22/h5-9,11,13-14,25H,4,10,12H2,1H3,(H2,22,24)(H,23,28,29)
InChIKeyPODQDAASNYXCOO-UHFFFAOYSA-N
MW403.45 g/mol
LogP2.51
Rot. Bonds8

About N-[2-[[(2-amino-3-pyridinyl)amino]methyl]-4-pyridinyl]-5-pent-3-ynoxypyrazine-2-carboxamide

N-[2-[[(2-amino-3-pyridinyl)amino]methyl]-4-pyridinyl]-5-pent-3-ynoxypyrazine-2-carboxamide (PubChem CID 70235307) has the molecular formula C21H21N7O2 and a molecular weight of 403.45 g/mol. Its IUPAC name is N-[2-[[(2-amino-3-pyridinyl)amino]methyl]-4-pyridinyl]-5-pent-3-ynoxypyrazine-2-carboxamide.

Molecular Properties

Compound NameN-[2-[[(2-amino-3-pyridinyl)amino]methyl]-4-pyridinyl]-5-pent-3-ynoxypyrazine-2-carboxamide
PubChem CID70235307
Molecular FormulaC21H21N7O2
Molecular Weight403.45 g/mol
Exact Mass403.18
IUPAC NameN-[2-[[(2-amino-3-pyridinyl)amino]methyl]-4-pyridinyl]-5-pent-3-ynoxypyrazine-2-carboxamide
SMILESCC#CCCOc1cnc(C(=O)Nc2ccnc(CNc3cccnc3N)c2)cn1
InChIInChI=1S/C21H21N7O2/c1-2-3-4-10-30-19-14-26-18(13-27-19)21(29)28-15-7-9-23-16(11-15)12-25-17-6-5-8-24-20(17)22/h5-9,11,13-14,25H,4,10,12H2,1H3,(H2,22,24)(H,23,28,29)
InChIKeyPODQDAASNYXCOO-UHFFFAOYSA-N
XLogP2.51
TPSA127.94 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.45
LogP ≤ 52.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[[(2-amino-3-pyridinyl)amino]methyl]-4-pyridinyl]-5-(2-ethoxyethoxy)pyrazine-2-carboxamide
CID 70234102
N-[2-[[(2-amino-3-pyridinyl)amino]methyl]-4-pyridinyl]-5-[(Z)-pent-2-enoxy]pyrazine-2-carboxamide
CID 70234668
N-[2-[[(2-amino-3-pyridinyl)amino]methyl]-4-pyridinyl]-5-chloropyridine-2-carboxamide
CID 70233906
N-[2-[[(2-amino-3-pyridinyl)amino]methyl]-4-pyridinyl]-5-nitropyridine-2-carboxamide
CID 70234464
N-[2-[[(2-amino-3-pyridinyl)amino]methyl]-4-pyridinyl]-5-pyrazol-1-ylpyrazine-2-carboxamide
CID 70232054
N-[3-[[(2-amino-3-pyridinyl)amino]methyl]phenyl]-5-[4-(methylamino)but-2-ynoxy]pyrazine-2-carboxamide
CID 70233726
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-(4-methoxybut-2-ynoxy)pyrazine-2-carboxamide
CID 70235180
N-[2-[[(2-amino-3-pyridinyl)amino]methyl]-4-pyridinyl]formamide;2-but-3-ynoxy-5-methylpyrazine
CID 143980568
N-[2-[[(2-amino-3-pyridinyl)amino]methyl]-4-pyridinyl]-5-cyanopyrimidine-2-carboxamide
CID 70233511
N-[2-[[(2-amino-3-pyridinyl)amino]methyl]-4-pyridinyl]-3-fluoropyridine-2-carboxamide
CID 70234157
N-[2-[[(2-amino-3-pyridinyl)amino]methyl]-4-pyridinyl]-3,5-dimethoxypyridine-2-carboxamide
CID 70234636

Frequently Asked Questions

What is the IUPAC name of N-[2-[[(2-amino-3-pyridinyl)amino]methyl]-4-pyridinyl]-5-pent-3-ynoxypyrazine-2-carboxamide?
The IUPAC name of N-[2-[[(2-amino-3-pyridinyl)amino]methyl]-4-pyridinyl]-5-pent-3-ynoxypyrazine-2-carboxamide (CID 70235307) is N-[2-[[(2-amino-3-pyridinyl)amino]methyl]-4-pyridinyl]-5-pent-3-ynoxypyrazine-2-carboxamide.
What is the SMILES notation for N-[2-[[(2-amino-3-pyridinyl)amino]methyl]-4-pyridinyl]-5-pent-3-ynoxypyrazine-2-carboxamide?
The canonical SMILES for N-[2-[[(2-amino-3-pyridinyl)amino]methyl]-4-pyridinyl]-5-pent-3-ynoxypyrazine-2-carboxamide is CC#CCCOc1cnc(C(=O)Nc2ccnc(CNc3cccnc3N)c2)cn1.
What is the InChIKey of N-[2-[[(2-amino-3-pyridinyl)amino]methyl]-4-pyridinyl]-5-pent-3-ynoxypyrazine-2-carboxamide?
The InChIKey is PODQDAASNYXCOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N7O2/c1-2-3-4-10-30-19-14-26-18(13-27-19)21(29)28-15-7-9-23-16(11-15)12-25-17-6-5-8-24-20(17)22/h5-9,11,13-14,25H,4,10,12H2,1H3,(H2,22,24)(H,23,28,29).
What are the key properties of N-[2-[[(2-amino-3-pyridinyl)amino]methyl]-4-pyridinyl]-5-pent-3-ynoxypyrazine-2-carboxamide?
N-[2-[[(2-amino-3-pyridinyl)amino]methyl]-4-pyridinyl]-5-pent-3-ynoxypyrazine-2-carboxamide has a molecular weight of 403.45 g/mol, XLogP of 2.51, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[(2-amino-3-pyridinyl)amino]methyl]-4-pyridinyl]-5-pent-3-ynoxypyrazine-2-carboxamide is sourced from PubChem (CID 70235307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).