methyl 6-[(5-cyanopyrazin-2-yl)amino]-4-(piperidin-4-ylmethylamino)pyridine-3-carboxylate

C18H21N7O2 — CID 42610232

IUPACmethyl 6-[(5-cyanopyrazin-2-yl)amino]-4-(piperidin-4-ylmethylamino)pyridine-3-carboxylate
SMILESCOC(=O)c1cnc(Nc2cnc(C#N)cn2)cc1NCC1CCNCC1
InChIInChI=1S/C18H21N7O2/c1-27-18(26)14-10-24-16(25-17-11-21-13(7-19)9-23-17)6-15(14)22-8-12-2-4-20-5-3-12/h6,9-12,20H,2-5,8H2,1H3,(H2,22,23,24,25)
InChIKeyVECLGHRVJLUYFO-UHFFFAOYSA-N
MW367.41 g/mol
LogP1.68
Rot. Bonds6

About methyl 6-[(5-cyanopyrazin-2-yl)amino]-4-(piperidin-4-ylmethylamino)pyridine-3-carboxylate

methyl 6-[(5-cyanopyrazin-2-yl)amino]-4-(piperidin-4-ylmethylamino)pyridine-3-carboxylate (PubChem CID 42610232) has the molecular formula C18H21N7O2 and a molecular weight of 367.41 g/mol. Its IUPAC name is methyl 6-[(5-cyanopyrazin-2-yl)amino]-4-(piperidin-4-ylmethylamino)pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-[(5-cyanopyrazin-2-yl)amino]-4-(piperidin-4-ylmethylamino)pyridine-3-carboxylate
PubChem CID42610232
Molecular FormulaC18H21N7O2
Molecular Weight367.41 g/mol
Exact Mass367.18
IUPAC Namemethyl 6-[(5-cyanopyrazin-2-yl)amino]-4-(piperidin-4-ylmethylamino)pyridine-3-carboxylate
SMILESCOC(=O)c1cnc(Nc2cnc(C#N)cn2)cc1NCC1CCNCC1
InChIInChI=1S/C18H21N7O2/c1-27-18(26)14-10-24-16(25-17-11-21-13(7-19)9-23-17)6-15(14)22-8-12-2-4-20-5-3-12/h6,9-12,20H,2-5,8H2,1H3,(H2,22,23,24,25)
InChIKeyVECLGHRVJLUYFO-UHFFFAOYSA-N
XLogP1.68
TPSA124.85 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.41
LogP ≤ 51.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of methyl 6-[(5-cyanopyrazin-2-yl)amino]-4-(piperidin-4-ylmethylamino)pyridine-3-carboxylate?
The IUPAC name of methyl 6-[(5-cyanopyrazin-2-yl)amino]-4-(piperidin-4-ylmethylamino)pyridine-3-carboxylate (CID 42610232) is methyl 6-[(5-cyanopyrazin-2-yl)amino]-4-(piperidin-4-ylmethylamino)pyridine-3-carboxylate.
What is the SMILES notation for methyl 6-[(5-cyanopyrazin-2-yl)amino]-4-(piperidin-4-ylmethylamino)pyridine-3-carboxylate?
The canonical SMILES for methyl 6-[(5-cyanopyrazin-2-yl)amino]-4-(piperidin-4-ylmethylamino)pyridine-3-carboxylate is COC(=O)c1cnc(Nc2cnc(C#N)cn2)cc1NCC1CCNCC1.
What is the InChIKey of methyl 6-[(5-cyanopyrazin-2-yl)amino]-4-(piperidin-4-ylmethylamino)pyridine-3-carboxylate?
The InChIKey is VECLGHRVJLUYFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N7O2/c1-27-18(26)14-10-24-16(25-17-11-21-13(7-19)9-23-17)6-15(14)22-8-12-2-4-20-5-3-12/h6,9-12,20H,2-5,8H2,1H3,(H2,22,23,24,25).
What are the key properties of methyl 6-[(5-cyanopyrazin-2-yl)amino]-4-(piperidin-4-ylmethylamino)pyridine-3-carboxylate?
methyl 6-[(5-cyanopyrazin-2-yl)amino]-4-(piperidin-4-ylmethylamino)pyridine-3-carboxylate has a molecular weight of 367.41 g/mol, XLogP of 1.68, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[(5-cyanopyrazin-2-yl)amino]-4-(piperidin-4-ylmethylamino)pyridine-3-carboxylate is sourced from PubChem (CID 42610232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).