2-N-(5-isocyanopyrazin-2-yl)-5-[3-(morpholin-4-ylmethyl)pyrrol-1-yl]-4-N-(piperidin-3-ylmethyl)pyridine-2,4-diamine

C25H31N9O — CID 59613375

IUPAC2-N-(5-isocyanopyrazin-2-yl)-5-[3-(morpholin-4-ylmethyl)pyrrol-1-yl]-4-N-(piperidin-3-ylmethyl)pyridine-2,4-diamine
SMILES[C-]#[N+]c1cnc(Nc2cc(NCC3CCCNC3)c(-n3ccc(CN4CCOCC4)c3)cn2)cn1
InChIInChI=1S/C25H31N9O/c1-26-24-15-31-25(16-30-24)32-23-11-21(28-13-19-3-2-5-27-12-19)22(14-29-23)34-6-4-20(18-34)17-33-7-9-35-10-8-33/h4,6,11,14-16,18-19,27H,2-3,5,7-10,12-13,17H2,(H2,28,29,31,32)
InChIKeyFMIYVQFKINEBNR-UHFFFAOYSA-N
MW473.59 g/mol
LogP3.20
Rot. Bonds8

About 2-N-(5-isocyanopyrazin-2-yl)-5-[3-(morpholin-4-ylmethyl)pyrrol-1-yl]-4-N-(piperidin-3-ylmethyl)pyridine-2,4-diamine

2-N-(5-isocyanopyrazin-2-yl)-5-[3-(morpholin-4-ylmethyl)pyrrol-1-yl]-4-N-(piperidin-3-ylmethyl)pyridine-2,4-diamine (PubChem CID 59613375) has the molecular formula C25H31N9O and a molecular weight of 473.59 g/mol. Its IUPAC name is 2-N-(5-isocyanopyrazin-2-yl)-5-[3-(morpholin-4-ylmethyl)pyrrol-1-yl]-4-N-(piperidin-3-ylmethyl)pyridine-2,4-diamine.

Molecular Properties

Compound Name2-N-(5-isocyanopyrazin-2-yl)-5-[3-(morpholin-4-ylmethyl)pyrrol-1-yl]-4-N-(piperidin-3-ylmethyl)pyridine-2,4-diamine
PubChem CID59613375
Molecular FormulaC25H31N9O
Molecular Weight473.59 g/mol
Exact Mass473.27
IUPAC Name2-N-(5-isocyanopyrazin-2-yl)-5-[3-(morpholin-4-ylmethyl)pyrrol-1-yl]-4-N-(piperidin-3-ylmethyl)pyridine-2,4-diamine
SMILES[C-]#[N+]c1cnc(Nc2cc(NCC3CCCNC3)c(-n3ccc(CN4CCOCC4)c3)cn2)cn1
InChIInChI=1S/C25H31N9O/c1-26-24-15-31-25(16-30-24)32-23-11-21(28-13-19-3-2-5-27-12-19)22(14-29-23)34-6-4-20(18-34)17-33-7-9-35-10-8-33/h4,6,11,14-16,18-19,27H,2-3,5,7-10,12-13,17H2,(H2,28,29,31,32)
InChIKeyFMIYVQFKINEBNR-UHFFFAOYSA-N
XLogP3.20
TPSA96.52 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.59
LogP ≤ 53.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-N-(5-isocyanopyrazin-2-yl)-5-[3-(morpholin-4-ylmethyl)pyrrol-1-yl]-4-N-(piperidin-3-ylmethyl)pyridine-2,4-diamine?
The IUPAC name of 2-N-(5-isocyanopyrazin-2-yl)-5-[3-(morpholin-4-ylmethyl)pyrrol-1-yl]-4-N-(piperidin-3-ylmethyl)pyridine-2,4-diamine (CID 59613375) is 2-N-(5-isocyanopyrazin-2-yl)-5-[3-(morpholin-4-ylmethyl)pyrrol-1-yl]-4-N-(piperidin-3-ylmethyl)pyridine-2,4-diamine.
What is the SMILES notation for 2-N-(5-isocyanopyrazin-2-yl)-5-[3-(morpholin-4-ylmethyl)pyrrol-1-yl]-4-N-(piperidin-3-ylmethyl)pyridine-2,4-diamine?
The canonical SMILES for 2-N-(5-isocyanopyrazin-2-yl)-5-[3-(morpholin-4-ylmethyl)pyrrol-1-yl]-4-N-(piperidin-3-ylmethyl)pyridine-2,4-diamine is [C-]#[N+]c1cnc(Nc2cc(NCC3CCCNC3)c(-n3ccc(CN4CCOCC4)c3)cn2)cn1.
What is the InChIKey of 2-N-(5-isocyanopyrazin-2-yl)-5-[3-(morpholin-4-ylmethyl)pyrrol-1-yl]-4-N-(piperidin-3-ylmethyl)pyridine-2,4-diamine?
The InChIKey is FMIYVQFKINEBNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N9O/c1-26-24-15-31-25(16-30-24)32-23-11-21(28-13-19-3-2-5-27-12-19)22(14-29-23)34-6-4-20(18-34)17-33-7-9-35-10-8-33/h4,6,11,14-16,18-19,27H,2-3,5,7-10,12-13,17H2,(H2,28,29,31,32).
What are the key properties of 2-N-(5-isocyanopyrazin-2-yl)-5-[3-(morpholin-4-ylmethyl)pyrrol-1-yl]-4-N-(piperidin-3-ylmethyl)pyridine-2,4-diamine?
2-N-(5-isocyanopyrazin-2-yl)-5-[3-(morpholin-4-ylmethyl)pyrrol-1-yl]-4-N-(piperidin-3-ylmethyl)pyridine-2,4-diamine has a molecular weight of 473.59 g/mol, XLogP of 3.20, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(5-isocyanopyrazin-2-yl)-5-[3-(morpholin-4-ylmethyl)pyrrol-1-yl]-4-N-(piperidin-3-ylmethyl)pyridine-2,4-diamine is sourced from PubChem (CID 59613375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).