5-(2-chloro-5-propan-2-yloxyphenyl)pyrazin-2-amine;N-[5-(2-chloro-5-propan-2-yloxyphenyl)pyrazin-2-yl]-4-methylpyridine-3-carboxamide;(4-methyl-3-pyridinyl) formate

C40H40Cl2N8O5 — CID 159630746

IUPAC5-(2-chloro-5-propan-2-yloxyphenyl)pyrazin-2-amine;N-[5-(2-chloro-5-propan-2-yloxyphenyl)pyrazin-2-yl]-4-methylpyridine-3-carboxamide;(4-methyl-3-pyridinyl) formate
SMILESCC(C)Oc1ccc(Cl)c(-c2cnc(N)cn2)c1.Cc1ccncc1C(=O)Nc1cnc(-c2cc(OC(C)C)ccc2Cl)cn1.Cc1ccncc1OC=O
InChIInChI=1S/C20H19ClN4O2.C13H14ClN3O.C7H7NO2/c1-12(2)27-14-4-5-17(21)15(8-14)18-10-24-19(11-23-18)25-20(26)16-9-22-7-6-13(16)3;1-8(2)18-9-3-4-11(14)10(5-9)12-6-17-13(15)7-16-12;1-6-2-3-8-4-7(6)10-5-9/h4-12H,1-3H3,(H,24,25,26);3-8H,1-2H3,(H2,15,17);2-5H,1H3
InChIKeyMPCARMPYTOMEMV-UHFFFAOYSA-N
MW783.72 g/mol
LogP8.63
Rot. Bonds10

About 5-(2-chloro-5-propan-2-yloxyphenyl)pyrazin-2-amine;N-[5-(2-chloro-5-propan-2-yloxyphenyl)pyrazin-2-yl]-4-methylpyridine-3-carboxamide;(4-methyl-3-pyridinyl) formate

5-(2-chloro-5-propan-2-yloxyphenyl)pyrazin-2-amine;N-[5-(2-chloro-5-propan-2-yloxyphenyl)pyrazin-2-yl]-4-methylpyridine-3-carboxamide;(4-methyl-3-pyridinyl) formate (PubChem CID 159630746) has the molecular formula C40H40Cl2N8O5 and a molecular weight of 783.72 g/mol. Its IUPAC name is 5-(2-chloro-5-propan-2-yloxyphenyl)pyrazin-2-amine;N-[5-(2-chloro-5-propan-2-yloxyphenyl)pyrazin-2-yl]-4-methylpyridine-3-carboxamide;(4-methyl-3-pyridinyl) formate.

Molecular Properties

Compound Name5-(2-chloro-5-propan-2-yloxyphenyl)pyrazin-2-amine;N-[5-(2-chloro-5-propan-2-yloxyphenyl)pyrazin-2-yl]-4-methylpyridine-3-carboxamide;(4-methyl-3-pyridinyl) formate
PubChem CID159630746
Molecular FormulaC40H40Cl2N8O5
Molecular Weight783.72 g/mol
Exact Mass782.25
IUPAC Name5-(2-chloro-5-propan-2-yloxyphenyl)pyrazin-2-amine;N-[5-(2-chloro-5-propan-2-yloxyphenyl)pyrazin-2-yl]-4-methylpyridine-3-carboxamide;(4-methyl-3-pyridinyl) formate
SMILESCC(C)Oc1ccc(Cl)c(-c2cnc(N)cn2)c1.Cc1ccncc1C(=O)Nc1cnc(-c2cc(OC(C)C)ccc2Cl)cn1.Cc1ccncc1OC=O
InChIInChI=1S/C20H19ClN4O2.C13H14ClN3O.C7H7NO2/c1-12(2)27-14-4-5-17(21)15(8-14)18-10-24-19(11-23-18)25-20(26)16-9-22-7-6-13(16)3;1-8(2)18-9-3-4-11(14)10(5-9)12-6-17-13(15)7-16-12;1-6-2-3-8-4-7(6)10-5-9/h4-12H,1-3H3,(H,24,25,26);3-8H,1-2H3,(H2,15,17);2-5H,1H3
InChIKeyMPCARMPYTOMEMV-UHFFFAOYSA-N
XLogP8.63
TPSA177.22 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500783.72
LogP ≤ 58.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(2-chloro-5-propan-2-yloxyphenyl)pyrazin-2-amine;N-[5-(2-chloro-5-propan-2-yloxyphenyl)pyrazin-2-yl]-4-methylpyridine-3-carboxamide;(4-methyl-3-pyridinyl) formate?
The IUPAC name of 5-(2-chloro-5-propan-2-yloxyphenyl)pyrazin-2-amine;N-[5-(2-chloro-5-propan-2-yloxyphenyl)pyrazin-2-yl]-4-methylpyridine-3-carboxamide;(4-methyl-3-pyridinyl) formate (CID 159630746) is 5-(2-chloro-5-propan-2-yloxyphenyl)pyrazin-2-amine;N-[5-(2-chloro-5-propan-2-yloxyphenyl)pyrazin-2-yl]-4-methylpyridine-3-carboxamide;(4-methyl-3-pyridinyl) formate.
What is the SMILES notation for 5-(2-chloro-5-propan-2-yloxyphenyl)pyrazin-2-amine;N-[5-(2-chloro-5-propan-2-yloxyphenyl)pyrazin-2-yl]-4-methylpyridine-3-carboxamide;(4-methyl-3-pyridinyl) formate?
The canonical SMILES for 5-(2-chloro-5-propan-2-yloxyphenyl)pyrazin-2-amine;N-[5-(2-chloro-5-propan-2-yloxyphenyl)pyrazin-2-yl]-4-methylpyridine-3-carboxamide;(4-methyl-3-pyridinyl) formate is CC(C)Oc1ccc(Cl)c(-c2cnc(N)cn2)c1.Cc1ccncc1C(=O)Nc1cnc(-c2cc(OC(C)C)ccc2Cl)cn1.Cc1ccncc1OC=O.
What is the InChIKey of 5-(2-chloro-5-propan-2-yloxyphenyl)pyrazin-2-amine;N-[5-(2-chloro-5-propan-2-yloxyphenyl)pyrazin-2-yl]-4-methylpyridine-3-carboxamide;(4-methyl-3-pyridinyl) formate?
The InChIKey is MPCARMPYTOMEMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN4O2.C13H14ClN3O.C7H7NO2/c1-12(2)27-14-4-5-17(21)15(8-14)18-10-24-19(11-23-18)25-20(26)16-9-22-7-6-13(16)3;1-8(2)18-9-3-4-11(14)10(5-9)12-6-17-13(15)7-16-12;1-6-2-3-8-4-7(6)10-5-9/h4-12H,1-3H3,(H,24,25,26);3-8H,1-2H3,(H2,15,17);2-5H,1H3.
What are the key properties of 5-(2-chloro-5-propan-2-yloxyphenyl)pyrazin-2-amine;N-[5-(2-chloro-5-propan-2-yloxyphenyl)pyrazin-2-yl]-4-methylpyridine-3-carboxamide;(4-methyl-3-pyridinyl) formate?
5-(2-chloro-5-propan-2-yloxyphenyl)pyrazin-2-amine;N-[5-(2-chloro-5-propan-2-yloxyphenyl)pyrazin-2-yl]-4-methylpyridine-3-carboxamide;(4-methyl-3-pyridinyl) formate has a molecular weight of 783.72 g/mol, XLogP of 8.63, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chloro-5-propan-2-yloxyphenyl)pyrazin-2-amine;N-[5-(2-chloro-5-propan-2-yloxyphenyl)pyrazin-2-yl]-4-methylpyridine-3-carboxamide;(4-methyl-3-pyridinyl) formate is sourced from PubChem (CID 159630746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).