5-[4-[(7-ethyl-6-oxo-5H-pyrido[3,2-c]pyridazin-3-yl)methyl]-3-methylpiperazin-1-yl]-N-methylpyridine-2-carboxamide

C22H27N7O2 — CID 170058815

IUPAC5-[4-[(7-ethyl-6-oxo-5H-pyrido[3,2-c]pyridazin-3-yl)methyl]-3-methylpiperazin-1-yl]-N-methylpyridine-2-carboxamide
SMILESCCc1cc2nnc(CN3CCN(c4ccc(C(=O)NC)nc4)CC3C)cc2[nH]c1=O
InChIInChI=1S/C22H27N7O2/c1-4-15-9-20-19(25-21(15)30)10-16(26-27-20)13-28-7-8-29(12-14(28)2)17-5-6-18(24-11-17)22(31)23-3/h5-6,9-11,14H,4,7-8,12-13H2,1-3H3,(H,23,31)(H,25,30)
InChIKeyYTKZMQOUWJQXSN-UHFFFAOYSA-N
MW421.51 g/mol
LogP1.35
Rot. Bonds5

About 5-[4-[(7-ethyl-6-oxo-5H-pyrido[3,2-c]pyridazin-3-yl)methyl]-3-methylpiperazin-1-yl]-N-methylpyridine-2-carboxamide

5-[4-[(7-ethyl-6-oxo-5H-pyrido[3,2-c]pyridazin-3-yl)methyl]-3-methylpiperazin-1-yl]-N-methylpyridine-2-carboxamide (PubChem CID 170058815) has the molecular formula C22H27N7O2 and a molecular weight of 421.51 g/mol. Its IUPAC name is 5-[4-[(7-ethyl-6-oxo-5H-pyrido[3,2-c]pyridazin-3-yl)methyl]-3-methylpiperazin-1-yl]-N-methylpyridine-2-carboxamide.

Molecular Properties

Compound Name5-[4-[(7-ethyl-6-oxo-5H-pyrido[3,2-c]pyridazin-3-yl)methyl]-3-methylpiperazin-1-yl]-N-methylpyridine-2-carboxamide
PubChem CID170058815
Molecular FormulaC22H27N7O2
Molecular Weight421.51 g/mol
Exact Mass421.22
IUPAC Name5-[4-[(7-ethyl-6-oxo-5H-pyrido[3,2-c]pyridazin-3-yl)methyl]-3-methylpiperazin-1-yl]-N-methylpyridine-2-carboxamide
SMILESCCc1cc2nnc(CN3CCN(c4ccc(C(=O)NC)nc4)CC3C)cc2[nH]c1=O
InChIInChI=1S/C22H27N7O2/c1-4-15-9-20-19(25-21(15)30)10-16(26-27-20)13-28-7-8-29(12-14(28)2)17-5-6-18(24-11-17)22(31)23-3/h5-6,9-11,14H,4,7-8,12-13H2,1-3H3,(H,23,31)(H,25,30)
InChIKeyYTKZMQOUWJQXSN-UHFFFAOYSA-N
XLogP1.35
TPSA107.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.51
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[(7-ethyl-6-oxo-5H-pyrido[3,2-c]pyridazin-3-yl)methyl]-3-methylpiperazin-1-yl]-N-methylpyridine-2-carboxamide?
The IUPAC name of 5-[4-[(7-ethyl-6-oxo-5H-pyrido[3,2-c]pyridazin-3-yl)methyl]-3-methylpiperazin-1-yl]-N-methylpyridine-2-carboxamide (CID 170058815) is 5-[4-[(7-ethyl-6-oxo-5H-pyrido[3,2-c]pyridazin-3-yl)methyl]-3-methylpiperazin-1-yl]-N-methylpyridine-2-carboxamide.
What is the SMILES notation for 5-[4-[(7-ethyl-6-oxo-5H-pyrido[3,2-c]pyridazin-3-yl)methyl]-3-methylpiperazin-1-yl]-N-methylpyridine-2-carboxamide?
The canonical SMILES for 5-[4-[(7-ethyl-6-oxo-5H-pyrido[3,2-c]pyridazin-3-yl)methyl]-3-methylpiperazin-1-yl]-N-methylpyridine-2-carboxamide is CCc1cc2nnc(CN3CCN(c4ccc(C(=O)NC)nc4)CC3C)cc2[nH]c1=O.
What is the InChIKey of 5-[4-[(7-ethyl-6-oxo-5H-pyrido[3,2-c]pyridazin-3-yl)methyl]-3-methylpiperazin-1-yl]-N-methylpyridine-2-carboxamide?
The InChIKey is YTKZMQOUWJQXSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N7O2/c1-4-15-9-20-19(25-21(15)30)10-16(26-27-20)13-28-7-8-29(12-14(28)2)17-5-6-18(24-11-17)22(31)23-3/h5-6,9-11,14H,4,7-8,12-13H2,1-3H3,(H,23,31)(H,25,30).
What are the key properties of 5-[4-[(7-ethyl-6-oxo-5H-pyrido[3,2-c]pyridazin-3-yl)methyl]-3-methylpiperazin-1-yl]-N-methylpyridine-2-carboxamide?
5-[4-[(7-ethyl-6-oxo-5H-pyrido[3,2-c]pyridazin-3-yl)methyl]-3-methylpiperazin-1-yl]-N-methylpyridine-2-carboxamide has a molecular weight of 421.51 g/mol, XLogP of 1.35, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(7-ethyl-6-oxo-5H-pyrido[3,2-c]pyridazin-3-yl)methyl]-3-methylpiperazin-1-yl]-N-methylpyridine-2-carboxamide is sourced from PubChem (CID 170058815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).