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

C26H32N8O — CID 88882263

IUPAC2-N-(5-ethynylpyrazin-2-yl)-5-[3-(morpholin-4-ylmethyl)pyrrol-1-yl]-4-N-(piperidin-3-ylmethyl)pyridine-2,4-diamine
SMILESC#Cc1cnc(Nc2cc(NCC3CCCNC3)c(-n3ccc(CN4CCOCC4)c3)cn2)cn1
InChIInChI=1S/C26H32N8O/c1-2-22-15-30-26(17-28-22)32-25-12-23(29-14-20-4-3-6-27-13-20)24(16-31-25)34-7-5-21(19-34)18-33-8-10-35-11-9-33/h1,5,7,12,15-17,19-20,27H,3-4,6,8-11,13-14,18H2,(H2,29,30,31,32)
InChIKeyHJZWRUWNPWWORH-UHFFFAOYSA-N
MW472.60 g/mol
LogP2.63
Rot. Bonds8

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

2-N-(5-ethynylpyrazin-2-yl)-5-[3-(morpholin-4-ylmethyl)pyrrol-1-yl]-4-N-(piperidin-3-ylmethyl)pyridine-2,4-diamine (PubChem CID 88882263) has the molecular formula C26H32N8O and a molecular weight of 472.60 g/mol. Its IUPAC name is 2-N-(5-ethynylpyrazin-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-ethynylpyrazin-2-yl)-5-[3-(morpholin-4-ylmethyl)pyrrol-1-yl]-4-N-(piperidin-3-ylmethyl)pyridine-2,4-diamine
PubChem CID88882263
Molecular FormulaC26H32N8O
Molecular Weight472.60 g/mol
Exact Mass472.27
IUPAC Name2-N-(5-ethynylpyrazin-2-yl)-5-[3-(morpholin-4-ylmethyl)pyrrol-1-yl]-4-N-(piperidin-3-ylmethyl)pyridine-2,4-diamine
SMILESC#Cc1cnc(Nc2cc(NCC3CCCNC3)c(-n3ccc(CN4CCOCC4)c3)cn2)cn1
InChIInChI=1S/C26H32N8O/c1-2-22-15-30-26(17-28-22)32-25-12-23(29-14-20-4-3-6-27-13-20)24(16-31-25)34-7-5-21(19-34)18-33-8-10-35-11-9-33/h1,5,7,12,15-17,19-20,27H,3-4,6,8-11,13-14,18H2,(H2,29,30,31,32)
InChIKeyHJZWRUWNPWWORH-UHFFFAOYSA-N
XLogP2.63
TPSA92.16 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.60
LogP ≤ 52.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-N-(5-ethynylpyrazin-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-ethynylpyrazin-2-yl)-5-[3-(morpholin-4-ylmethyl)pyrrol-1-yl]-4-N-(piperidin-3-ylmethyl)pyridine-2,4-diamine (CID 88882263) is 2-N-(5-ethynylpyrazin-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-ethynylpyrazin-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-ethynylpyrazin-2-yl)-5-[3-(morpholin-4-ylmethyl)pyrrol-1-yl]-4-N-(piperidin-3-ylmethyl)pyridine-2,4-diamine is C#Cc1cnc(Nc2cc(NCC3CCCNC3)c(-n3ccc(CN4CCOCC4)c3)cn2)cn1.
What is the InChIKey of 2-N-(5-ethynylpyrazin-2-yl)-5-[3-(morpholin-4-ylmethyl)pyrrol-1-yl]-4-N-(piperidin-3-ylmethyl)pyridine-2,4-diamine?
The InChIKey is HJZWRUWNPWWORH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N8O/c1-2-22-15-30-26(17-28-22)32-25-12-23(29-14-20-4-3-6-27-13-20)24(16-31-25)34-7-5-21(19-34)18-33-8-10-35-11-9-33/h1,5,7,12,15-17,19-20,27H,3-4,6,8-11,13-14,18H2,(H2,29,30,31,32).
What are the key properties of 2-N-(5-ethynylpyrazin-2-yl)-5-[3-(morpholin-4-ylmethyl)pyrrol-1-yl]-4-N-(piperidin-3-ylmethyl)pyridine-2,4-diamine?
2-N-(5-ethynylpyrazin-2-yl)-5-[3-(morpholin-4-ylmethyl)pyrrol-1-yl]-4-N-(piperidin-3-ylmethyl)pyridine-2,4-diamine has a molecular weight of 472.60 g/mol, XLogP of 2.63, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(5-ethynylpyrazin-2-yl)-5-[3-(morpholin-4-ylmethyl)pyrrol-1-yl]-4-N-(piperidin-3-ylmethyl)pyridine-2,4-diamine is sourced from PubChem (CID 88882263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).