5-[[4-[(4-aminonaphthalen-1-yl)oxymethyl]-2-pyridinyl]amino]-N-(2-hydroxyethyl)pyrazine-2-carboxamide;N-(2-hydroxyethyl)-5-[[4-[(4-methylnaphthalen-1-yl)oxymethyl]-2-pyridinyl]amino]pyrazine-2-carboxamide

C47H45N11O6 — CID 158000197

IUPAC5-[[4-[(4-aminonaphthalen-1-yl)oxymethyl]-2-pyridinyl]amino]-N-(2-hydroxyethyl)pyrazine-2-carboxamide;N-(2-hydroxyethyl)-5-[[4-[(4-methylnaphthalen-1-yl)oxymethyl]-2-pyridinyl]amino]pyrazine-2-carboxamide
SMILESCc1ccc(OCc2ccnc(Nc3cnc(C(=O)NCCO)cn3)c2)c2ccccc12.Nc1ccc(OCc2ccnc(Nc3cnc(C(=O)NCCO)cn3)c2)c2ccccc12
InChIInChI=1S/C24H23N5O3.C23H22N6O3/c1-16-6-7-21(19-5-3-2-4-18(16)19)32-15-17-8-9-25-22(12-17)29-23-14-27-20(13-28-23)24(31)26-10-11-30;24-18-5-6-20(17-4-2-1-3-16(17)18)32-14-15-7-8-25-21(11-15)29-22-13-27-19(12-28-22)23(31)26-9-10-30/h2-9,12-14,30H,10-11,15H2,1H3,(H,26,31)(H,25,28,29);1-8,11-13,30H,9-10,14,24H2,(H,26,31)(H,25,28,29)
InChIKeyFDQHVJFIFDLPIZ-UHFFFAOYSA-N
MW859.95 g/mol
LogP6.03
Rot. Bonds16

About 5-[[4-[(4-aminonaphthalen-1-yl)oxymethyl]-2-pyridinyl]amino]-N-(2-hydroxyethyl)pyrazine-2-carboxamide;N-(2-hydroxyethyl)-5-[[4-[(4-methylnaphthalen-1-yl)oxymethyl]-2-pyridinyl]amino]pyrazine-2-carboxamide

5-[[4-[(4-aminonaphthalen-1-yl)oxymethyl]-2-pyridinyl]amino]-N-(2-hydroxyethyl)pyrazine-2-carboxamide;N-(2-hydroxyethyl)-5-[[4-[(4-methylnaphthalen-1-yl)oxymethyl]-2-pyridinyl]amino]pyrazine-2-carboxamide (PubChem CID 158000197) has the molecular formula C47H45N11O6 and a molecular weight of 859.95 g/mol. Its IUPAC name is 5-[[4-[(4-aminonaphthalen-1-yl)oxymethyl]-2-pyridinyl]amino]-N-(2-hydroxyethyl)pyrazine-2-carboxamide;N-(2-hydroxyethyl)-5-[[4-[(4-methylnaphthalen-1-yl)oxymethyl]-2-pyridinyl]amino]pyrazine-2-carboxamide.

Molecular Properties

Compound Name5-[[4-[(4-aminonaphthalen-1-yl)oxymethyl]-2-pyridinyl]amino]-N-(2-hydroxyethyl)pyrazine-2-carboxamide;N-(2-hydroxyethyl)-5-[[4-[(4-methylnaphthalen-1-yl)oxymethyl]-2-pyridinyl]amino]pyrazine-2-carboxamide
PubChem CID158000197
Molecular FormulaC47H45N11O6
Molecular Weight859.95 g/mol
Exact Mass859.36
IUPAC Name5-[[4-[(4-aminonaphthalen-1-yl)oxymethyl]-2-pyridinyl]amino]-N-(2-hydroxyethyl)pyrazine-2-carboxamide;N-(2-hydroxyethyl)-5-[[4-[(4-methylnaphthalen-1-yl)oxymethyl]-2-pyridinyl]amino]pyrazine-2-carboxamide
SMILESCc1ccc(OCc2ccnc(Nc3cnc(C(=O)NCCO)cn3)c2)c2ccccc12.Nc1ccc(OCc2ccnc(Nc3cnc(C(=O)NCCO)cn3)c2)c2ccccc12
InChIInChI=1S/C24H23N5O3.C23H22N6O3/c1-16-6-7-21(19-5-3-2-4-18(16)19)32-15-17-8-9-25-22(12-17)29-23-14-27-20(13-28-23)24(31)26-10-11-30;24-18-5-6-20(17-4-2-1-3-16(17)18)32-14-15-7-8-25-21(11-15)29-22-13-27-19(12-28-22)23(31)26-9-10-30/h2-9,12-14,30H,10-11,15H2,1H3,(H,26,31)(H,25,28,29);1-8,11-13,30H,9-10,14,24H2,(H,26,31)(H,25,28,29)
InChIKeyFDQHVJFIFDLPIZ-UHFFFAOYSA-N
XLogP6.03
TPSA244.54 Ų
H-Bond Donors7
H-Bond Acceptors15
Rotatable Bonds16
Heavy Atoms64
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500859.95
LogP ≤ 56.03
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-[(4-aminonaphthalen-1-yl)oxymethyl]-2-pyridinyl]amino]-N-(2-hydroxyethyl)pyrazine-2-carboxamide;N-(2-hydroxyethyl)-5-[[4-[(4-methylnaphthalen-1-yl)oxymethyl]-2-pyridinyl]amino]pyrazine-2-carboxamide?
The IUPAC name of 5-[[4-[(4-aminonaphthalen-1-yl)oxymethyl]-2-pyridinyl]amino]-N-(2-hydroxyethyl)pyrazine-2-carboxamide;N-(2-hydroxyethyl)-5-[[4-[(4-methylnaphthalen-1-yl)oxymethyl]-2-pyridinyl]amino]pyrazine-2-carboxamide (CID 158000197) is 5-[[4-[(4-aminonaphthalen-1-yl)oxymethyl]-2-pyridinyl]amino]-N-(2-hydroxyethyl)pyrazine-2-carboxamide;N-(2-hydroxyethyl)-5-[[4-[(4-methylnaphthalen-1-yl)oxymethyl]-2-pyridinyl]amino]pyrazine-2-carboxamide.
What is the SMILES notation for 5-[[4-[(4-aminonaphthalen-1-yl)oxymethyl]-2-pyridinyl]amino]-N-(2-hydroxyethyl)pyrazine-2-carboxamide;N-(2-hydroxyethyl)-5-[[4-[(4-methylnaphthalen-1-yl)oxymethyl]-2-pyridinyl]amino]pyrazine-2-carboxamide?
The canonical SMILES for 5-[[4-[(4-aminonaphthalen-1-yl)oxymethyl]-2-pyridinyl]amino]-N-(2-hydroxyethyl)pyrazine-2-carboxamide;N-(2-hydroxyethyl)-5-[[4-[(4-methylnaphthalen-1-yl)oxymethyl]-2-pyridinyl]amino]pyrazine-2-carboxamide is Cc1ccc(OCc2ccnc(Nc3cnc(C(=O)NCCO)cn3)c2)c2ccccc12.Nc1ccc(OCc2ccnc(Nc3cnc(C(=O)NCCO)cn3)c2)c2ccccc12.
What is the InChIKey of 5-[[4-[(4-aminonaphthalen-1-yl)oxymethyl]-2-pyridinyl]amino]-N-(2-hydroxyethyl)pyrazine-2-carboxamide;N-(2-hydroxyethyl)-5-[[4-[(4-methylnaphthalen-1-yl)oxymethyl]-2-pyridinyl]amino]pyrazine-2-carboxamide?
The InChIKey is FDQHVJFIFDLPIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N5O3.C23H22N6O3/c1-16-6-7-21(19-5-3-2-4-18(16)19)32-15-17-8-9-25-22(12-17)29-23-14-27-20(13-28-23)24(31)26-10-11-30;24-18-5-6-20(17-4-2-1-3-16(17)18)32-14-15-7-8-25-21(11-15)29-22-13-27-19(12-28-22)23(31)26-9-10-30/h2-9,12-14,30H,10-11,15H2,1H3,(H,26,31)(H,25,28,29);1-8,11-13,30H,9-10,14,24H2,(H,26,31)(H,25,28,29).
What are the key properties of 5-[[4-[(4-aminonaphthalen-1-yl)oxymethyl]-2-pyridinyl]amino]-N-(2-hydroxyethyl)pyrazine-2-carboxamide;N-(2-hydroxyethyl)-5-[[4-[(4-methylnaphthalen-1-yl)oxymethyl]-2-pyridinyl]amino]pyrazine-2-carboxamide?
5-[[4-[(4-aminonaphthalen-1-yl)oxymethyl]-2-pyridinyl]amino]-N-(2-hydroxyethyl)pyrazine-2-carboxamide;N-(2-hydroxyethyl)-5-[[4-[(4-methylnaphthalen-1-yl)oxymethyl]-2-pyridinyl]amino]pyrazine-2-carboxamide has a molecular weight of 859.95 g/mol, XLogP of 6.03, 16 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[(4-aminonaphthalen-1-yl)oxymethyl]-2-pyridinyl]amino]-N-(2-hydroxyethyl)pyrazine-2-carboxamide;N-(2-hydroxyethyl)-5-[[4-[(4-methylnaphthalen-1-yl)oxymethyl]-2-pyridinyl]amino]pyrazine-2-carboxamide is sourced from PubChem (CID 158000197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).