N-[3-[[(2-amino-3-pyridinyl)amino]methyl]phenyl]-5-(1,3-thiazol-2-yl)pyrazine-2-carboxamide

C20H17N7OS — CID 70234437

IUPACN-[3-[[(2-amino-3-pyridinyl)amino]methyl]phenyl]-5-(1,3-thiazol-2-yl)pyrazine-2-carboxamide
SMILESNc1ncccc1NCc1cccc(NC(=O)c2cnc(-c3nccs3)cn2)c1
InChIInChI=1S/C20H17N7OS/c21-18-15(5-2-6-22-18)24-10-13-3-1-4-14(9-13)27-19(28)16-11-26-17(12-25-16)20-23-7-8-29-20/h1-9,11-12,24H,10H2,(H2,21,22)(H,27,28)
InChIKeyLTJJSJAEUQBAHJ-UHFFFAOYSA-N
MW403.47 g/mol
LogP3.44
Rot. Bonds6

About N-[3-[[(2-amino-3-pyridinyl)amino]methyl]phenyl]-5-(1,3-thiazol-2-yl)pyrazine-2-carboxamide

N-[3-[[(2-amino-3-pyridinyl)amino]methyl]phenyl]-5-(1,3-thiazol-2-yl)pyrazine-2-carboxamide (PubChem CID 70234437) has the molecular formula C20H17N7OS and a molecular weight of 403.47 g/mol. Its IUPAC name is N-[3-[[(2-amino-3-pyridinyl)amino]methyl]phenyl]-5-(1,3-thiazol-2-yl)pyrazine-2-carboxamide.

Molecular Properties

Compound NameN-[3-[[(2-amino-3-pyridinyl)amino]methyl]phenyl]-5-(1,3-thiazol-2-yl)pyrazine-2-carboxamide
PubChem CID70234437
Molecular FormulaC20H17N7OS
Molecular Weight403.47 g/mol
Exact Mass403.12
IUPAC NameN-[3-[[(2-amino-3-pyridinyl)amino]methyl]phenyl]-5-(1,3-thiazol-2-yl)pyrazine-2-carboxamide
SMILESNc1ncccc1NCc1cccc(NC(=O)c2cnc(-c3nccs3)cn2)c1
InChIInChI=1S/C20H17N7OS/c21-18-15(5-2-6-22-18)24-10-13-3-1-4-14(9-13)27-19(28)16-11-26-17(12-25-16)20-23-7-8-29-20/h1-9,11-12,24H,10H2,(H2,21,22)(H,27,28)
InChIKeyLTJJSJAEUQBAHJ-UHFFFAOYSA-N
XLogP3.44
TPSA118.71 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.47
LogP ≤ 53.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[(2-amino-3-pyridinyl)amino]methyl]phenyl]-5-(1,3-thiazol-2-yl)pyrazine-2-carboxamide?
The IUPAC name of N-[3-[[(2-amino-3-pyridinyl)amino]methyl]phenyl]-5-(1,3-thiazol-2-yl)pyrazine-2-carboxamide (CID 70234437) is N-[3-[[(2-amino-3-pyridinyl)amino]methyl]phenyl]-5-(1,3-thiazol-2-yl)pyrazine-2-carboxamide.
What is the SMILES notation for N-[3-[[(2-amino-3-pyridinyl)amino]methyl]phenyl]-5-(1,3-thiazol-2-yl)pyrazine-2-carboxamide?
The canonical SMILES for N-[3-[[(2-amino-3-pyridinyl)amino]methyl]phenyl]-5-(1,3-thiazol-2-yl)pyrazine-2-carboxamide is Nc1ncccc1NCc1cccc(NC(=O)c2cnc(-c3nccs3)cn2)c1.
What is the InChIKey of N-[3-[[(2-amino-3-pyridinyl)amino]methyl]phenyl]-5-(1,3-thiazol-2-yl)pyrazine-2-carboxamide?
The InChIKey is LTJJSJAEUQBAHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N7OS/c21-18-15(5-2-6-22-18)24-10-13-3-1-4-14(9-13)27-19(28)16-11-26-17(12-25-16)20-23-7-8-29-20/h1-9,11-12,24H,10H2,(H2,21,22)(H,27,28).
What are the key properties of N-[3-[[(2-amino-3-pyridinyl)amino]methyl]phenyl]-5-(1,3-thiazol-2-yl)pyrazine-2-carboxamide?
N-[3-[[(2-amino-3-pyridinyl)amino]methyl]phenyl]-5-(1,3-thiazol-2-yl)pyrazine-2-carboxamide has a molecular weight of 403.47 g/mol, XLogP of 3.44, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[(2-amino-3-pyridinyl)amino]methyl]phenyl]-5-(1,3-thiazol-2-yl)pyrazine-2-carboxamide is sourced from PubChem (CID 70234437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).