N-[3-[3-amino-5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanyl-2-chlorophenyl]-4-hydroxy-5-(4-hydroxy-3-methoxyphenyl)-1-methyl-2-(oxomethylidene)pyridine-3-carboxamide

C31H32ClN7O5S — CID 176517354

IUPACN-[3-[3-amino-5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanyl-2-chlorophenyl]-4-hydroxy-5-(4-hydroxy-3-methoxyphenyl)-1-methyl-2-(oxomethylidene)pyridine-3-carboxamide
SMILESCOc1cc(C2=CN(C)C(=C=O)C(C(=O)Nc3cccc(Sc4ncc(N5CCC(C)(N)CC5)nc4N)c3Cl)=C2O)ccc1O
InChIInChI=1S/C31H32ClN7O5S/c1-31(34)9-11-39(12-10-31)24-14-35-30(28(33)37-24)45-23-6-4-5-19(26(23)32)36-29(43)25-20(16-40)38(2)15-18(27(25)42)17-7-8-21(41)22(13-17)44-3/h4-8,13-15,41-42H,9-12,34H2,1-3H3,(H2,33,37)(H,36,43)
InChIKeyZQTHVQIPQMKALQ-UHFFFAOYSA-N
MW650.16 g/mol
LogP4.35
Rot. Bonds7

About N-[3-[3-amino-5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanyl-2-chlorophenyl]-4-hydroxy-5-(4-hydroxy-3-methoxyphenyl)-1-methyl-2-(oxomethylidene)pyridine-3-carboxamide

N-[3-[3-amino-5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanyl-2-chlorophenyl]-4-hydroxy-5-(4-hydroxy-3-methoxyphenyl)-1-methyl-2-(oxomethylidene)pyridine-3-carboxamide (PubChem CID 176517354) has the molecular formula C31H32ClN7O5S and a molecular weight of 650.16 g/mol. Its IUPAC name is N-[3-[3-amino-5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanyl-2-chlorophenyl]-4-hydroxy-5-(4-hydroxy-3-methoxyphenyl)-1-methyl-2-(oxomethylidene)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[3-[3-amino-5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanyl-2-chlorophenyl]-4-hydroxy-5-(4-hydroxy-3-methoxyphenyl)-1-methyl-2-(oxomethylidene)pyridine-3-carboxamide
PubChem CID176517354
Molecular FormulaC31H32ClN7O5S
Molecular Weight650.16 g/mol
Exact Mass649.19
IUPAC NameN-[3-[3-amino-5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanyl-2-chlorophenyl]-4-hydroxy-5-(4-hydroxy-3-methoxyphenyl)-1-methyl-2-(oxomethylidene)pyridine-3-carboxamide
SMILESCOc1cc(C2=CN(C)C(=C=O)C(C(=O)Nc3cccc(Sc4ncc(N5CCC(C)(N)CC5)nc4N)c3Cl)=C2O)ccc1O
InChIInChI=1S/C31H32ClN7O5S/c1-31(34)9-11-39(12-10-31)24-14-35-30(28(33)37-24)45-23-6-4-5-19(26(23)32)36-29(43)25-20(16-40)38(2)15-18(27(25)42)17-7-8-21(41)22(13-17)44-3/h4-8,13-15,41-42H,9-12,34H2,1-3H3,(H2,33,37)(H,36,43)
InChIKeyZQTHVQIPQMKALQ-UHFFFAOYSA-N
XLogP4.35
TPSA180.16 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.16
LogP ≤ 54.35
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-[3-amino-5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanyl-2-chlorophenyl]-4-hydroxy-5-(4-hydroxy-3-methoxyphenyl)-1-methyl-2-(oxomethylidene)pyridine-3-carboxamide?
The IUPAC name of N-[3-[3-amino-5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanyl-2-chlorophenyl]-4-hydroxy-5-(4-hydroxy-3-methoxyphenyl)-1-methyl-2-(oxomethylidene)pyridine-3-carboxamide (CID 176517354) is N-[3-[3-amino-5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanyl-2-chlorophenyl]-4-hydroxy-5-(4-hydroxy-3-methoxyphenyl)-1-methyl-2-(oxomethylidene)pyridine-3-carboxamide.
What is the SMILES notation for N-[3-[3-amino-5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanyl-2-chlorophenyl]-4-hydroxy-5-(4-hydroxy-3-methoxyphenyl)-1-methyl-2-(oxomethylidene)pyridine-3-carboxamide?
The canonical SMILES for N-[3-[3-amino-5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanyl-2-chlorophenyl]-4-hydroxy-5-(4-hydroxy-3-methoxyphenyl)-1-methyl-2-(oxomethylidene)pyridine-3-carboxamide is COc1cc(C2=CN(C)C(=C=O)C(C(=O)Nc3cccc(Sc4ncc(N5CCC(C)(N)CC5)nc4N)c3Cl)=C2O)ccc1O.
What is the InChIKey of N-[3-[3-amino-5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanyl-2-chlorophenyl]-4-hydroxy-5-(4-hydroxy-3-methoxyphenyl)-1-methyl-2-(oxomethylidene)pyridine-3-carboxamide?
The InChIKey is ZQTHVQIPQMKALQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32ClN7O5S/c1-31(34)9-11-39(12-10-31)24-14-35-30(28(33)37-24)45-23-6-4-5-19(26(23)32)36-29(43)25-20(16-40)38(2)15-18(27(25)42)17-7-8-21(41)22(13-17)44-3/h4-8,13-15,41-42H,9-12,34H2,1-3H3,(H2,33,37)(H,36,43).
What are the key properties of N-[3-[3-amino-5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanyl-2-chlorophenyl]-4-hydroxy-5-(4-hydroxy-3-methoxyphenyl)-1-methyl-2-(oxomethylidene)pyridine-3-carboxamide?
N-[3-[3-amino-5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanyl-2-chlorophenyl]-4-hydroxy-5-(4-hydroxy-3-methoxyphenyl)-1-methyl-2-(oxomethylidene)pyridine-3-carboxamide has a molecular weight of 650.16 g/mol, XLogP of 4.35, 7 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-amino-5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanyl-2-chlorophenyl]-4-hydroxy-5-(4-hydroxy-3-methoxyphenyl)-1-methyl-2-(oxomethylidene)pyridine-3-carboxamide is sourced from PubChem (CID 176517354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).