(2Z,4E)-2,5-diamino-5-[4-[(7-ethyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]piperazin-1-yl]-N-methylpenta-2,4-dienamide

C21H29N7O2 — CID 174200353

IUPAC(2Z,4E)-2,5-diamino-5-[4-[(7-ethyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]piperazin-1-yl]-N-methylpenta-2,4-dienamide
SMILESCCc1cc2ncc(CN3CCN(/C(N)=C/C=C(\N)C(=O)NC)CC3)cc2[nH]c1=O
InChIInChI=1S/C21H29N7O2/c1-3-15-11-17-18(26-20(15)29)10-14(12-25-17)13-27-6-8-28(9-7-27)19(23)5-4-16(22)21(30)24-2/h4-5,10-12H,3,6-9,13,22-23H2,1-2H3,(H,24,30)(H,26,29)/b16-4-,19-5+
InChIKeyFSYXLBYFEZJKEA-DWCXBNNYSA-N
MW411.51 g/mol
LogP-0.01
Rot. Bonds6

About (2Z,4E)-2,5-diamino-5-[4-[(7-ethyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]piperazin-1-yl]-N-methylpenta-2,4-dienamide

(2Z,4E)-2,5-diamino-5-[4-[(7-ethyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]piperazin-1-yl]-N-methylpenta-2,4-dienamide (PubChem CID 174200353) has the molecular formula C21H29N7O2 and a molecular weight of 411.51 g/mol. Its IUPAC name is (2Z,4E)-2,5-diamino-5-[4-[(7-ethyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]piperazin-1-yl]-N-methylpenta-2,4-dienamide.

Molecular Properties

Compound Name(2Z,4E)-2,5-diamino-5-[4-[(7-ethyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]piperazin-1-yl]-N-methylpenta-2,4-dienamide
PubChem CID174200353
Molecular FormulaC21H29N7O2
Molecular Weight411.51 g/mol
Exact Mass411.24
IUPAC Name(2Z,4E)-2,5-diamino-5-[4-[(7-ethyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]piperazin-1-yl]-N-methylpenta-2,4-dienamide
SMILESCCc1cc2ncc(CN3CCN(/C(N)=C/C=C(\N)C(=O)NC)CC3)cc2[nH]c1=O
InChIInChI=1S/C21H29N7O2/c1-3-15-11-17-18(26-20(15)29)10-14(12-25-17)13-27-6-8-28(9-7-27)19(23)5-4-16(22)21(30)24-2/h4-5,10-12H,3,6-9,13,22-23H2,1-2H3,(H,24,30)(H,26,29)/b16-4-,19-5+
InChIKeyFSYXLBYFEZJKEA-DWCXBNNYSA-N
XLogP-0.01
TPSA133.37 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.51
LogP ≤ 5-0.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2Z,4E)-2,5-diamino-5-[4-[(7-ethyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]piperazin-1-yl]-N-methylpenta-2,4-dienamide?
The IUPAC name of (2Z,4E)-2,5-diamino-5-[4-[(7-ethyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]piperazin-1-yl]-N-methylpenta-2,4-dienamide (CID 174200353) is (2Z,4E)-2,5-diamino-5-[4-[(7-ethyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]piperazin-1-yl]-N-methylpenta-2,4-dienamide.
What is the SMILES notation for (2Z,4E)-2,5-diamino-5-[4-[(7-ethyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]piperazin-1-yl]-N-methylpenta-2,4-dienamide?
The canonical SMILES for (2Z,4E)-2,5-diamino-5-[4-[(7-ethyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]piperazin-1-yl]-N-methylpenta-2,4-dienamide is CCc1cc2ncc(CN3CCN(/C(N)=C/C=C(\N)C(=O)NC)CC3)cc2[nH]c1=O.
What is the InChIKey of (2Z,4E)-2,5-diamino-5-[4-[(7-ethyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]piperazin-1-yl]-N-methylpenta-2,4-dienamide?
The InChIKey is FSYXLBYFEZJKEA-DWCXBNNYSA-N. The full InChI is InChI=1S/C21H29N7O2/c1-3-15-11-17-18(26-20(15)29)10-14(12-25-17)13-27-6-8-28(9-7-27)19(23)5-4-16(22)21(30)24-2/h4-5,10-12H,3,6-9,13,22-23H2,1-2H3,(H,24,30)(H,26,29)/b16-4-,19-5+.
What are the key properties of (2Z,4E)-2,5-diamino-5-[4-[(7-ethyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]piperazin-1-yl]-N-methylpenta-2,4-dienamide?
(2Z,4E)-2,5-diamino-5-[4-[(7-ethyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]piperazin-1-yl]-N-methylpenta-2,4-dienamide has a molecular weight of 411.51 g/mol, XLogP of -0.01, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4E)-2,5-diamino-5-[4-[(7-ethyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]piperazin-1-yl]-N-methylpenta-2,4-dienamide is sourced from PubChem (CID 174200353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).