N-[3-[1-[[(5E)-5-butylidene-6-methylidenepyrazin-2-yl]amino]ethyl]phenyl]-6-(cyclopropylamino)-5-methylpyridine-3-carboxamide;ethane;propane

C32H46N6O — CID 155750502

IUPACN-[3-[1-[[(5E)-5-butylidene-6-methylidenepyrazin-2-yl]amino]ethyl]phenyl]-6-(cyclopropylamino)-5-methylpyridine-3-carboxamide;ethane;propane
SMILESC=c1nc(NC(C)c2cccc(NC(=O)c3cnc(NC4CC4)c(C)c3)c2)cn/c1=C/CCC.CC.CCC
InChIInChI=1S/C27H32N6O.C3H8.C2H6/c1-5-6-10-24-19(4)31-25(16-28-24)30-18(3)20-8-7-9-23(14-20)33-27(34)21-13-17(2)26(29-15-21)32-22-11-12-22;1-3-2;1-2/h7-10,13-16,18,22H,4-6,11-12H2,1-3H3,(H,29,32)(H,30,31)(H,33,34);3H2,1-2H3;1-2H3/b24-10+;;
InChIKeyAJSCKCXWPKGTFF-UVNHIERFSA-N
MW530.76 g/mol
LogP6.61
Rot. Bonds9

About N-[3-[1-[[(5E)-5-butylidene-6-methylidenepyrazin-2-yl]amino]ethyl]phenyl]-6-(cyclopropylamino)-5-methylpyridine-3-carboxamide;ethane;propane

N-[3-[1-[[(5E)-5-butylidene-6-methylidenepyrazin-2-yl]amino]ethyl]phenyl]-6-(cyclopropylamino)-5-methylpyridine-3-carboxamide;ethane;propane (PubChem CID 155750502) has the molecular formula C32H46N6O and a molecular weight of 530.76 g/mol. Its IUPAC name is N-[3-[1-[[(5E)-5-butylidene-6-methylidenepyrazin-2-yl]amino]ethyl]phenyl]-6-(cyclopropylamino)-5-methylpyridine-3-carboxamide;ethane;propane.

Molecular Properties

Compound NameN-[3-[1-[[(5E)-5-butylidene-6-methylidenepyrazin-2-yl]amino]ethyl]phenyl]-6-(cyclopropylamino)-5-methylpyridine-3-carboxamide;ethane;propane
PubChem CID155750502
Molecular FormulaC32H46N6O
Molecular Weight530.76 g/mol
Exact Mass530.37
IUPAC NameN-[3-[1-[[(5E)-5-butylidene-6-methylidenepyrazin-2-yl]amino]ethyl]phenyl]-6-(cyclopropylamino)-5-methylpyridine-3-carboxamide;ethane;propane
SMILESC=c1nc(NC(C)c2cccc(NC(=O)c3cnc(NC4CC4)c(C)c3)c2)cn/c1=C/CCC.CC.CCC
InChIInChI=1S/C27H32N6O.C3H8.C2H6/c1-5-6-10-24-19(4)31-25(16-28-24)30-18(3)20-8-7-9-23(14-20)33-27(34)21-13-17(2)26(29-15-21)32-22-11-12-22;1-3-2;1-2/h7-10,13-16,18,22H,4-6,11-12H2,1-3H3,(H,29,32)(H,30,31)(H,33,34);3H2,1-2H3;1-2H3/b24-10+;;
InChIKeyAJSCKCXWPKGTFF-UVNHIERFSA-N
XLogP6.61
TPSA91.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.76
LogP ≤ 56.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-[1-[[(5E)-5-butylidene-6-methylidenepyrazin-2-yl]amino]ethyl]phenyl]-6-(cyclopropylamino)-5-methylpyridine-3-carboxamide;ethane;propane?
The IUPAC name of N-[3-[1-[[(5E)-5-butylidene-6-methylidenepyrazin-2-yl]amino]ethyl]phenyl]-6-(cyclopropylamino)-5-methylpyridine-3-carboxamide;ethane;propane (CID 155750502) is N-[3-[1-[[(5E)-5-butylidene-6-methylidenepyrazin-2-yl]amino]ethyl]phenyl]-6-(cyclopropylamino)-5-methylpyridine-3-carboxamide;ethane;propane.
What is the SMILES notation for N-[3-[1-[[(5E)-5-butylidene-6-methylidenepyrazin-2-yl]amino]ethyl]phenyl]-6-(cyclopropylamino)-5-methylpyridine-3-carboxamide;ethane;propane?
The canonical SMILES for N-[3-[1-[[(5E)-5-butylidene-6-methylidenepyrazin-2-yl]amino]ethyl]phenyl]-6-(cyclopropylamino)-5-methylpyridine-3-carboxamide;ethane;propane is C=c1nc(NC(C)c2cccc(NC(=O)c3cnc(NC4CC4)c(C)c3)c2)cn/c1=C/CCC.CC.CCC.
What is the InChIKey of N-[3-[1-[[(5E)-5-butylidene-6-methylidenepyrazin-2-yl]amino]ethyl]phenyl]-6-(cyclopropylamino)-5-methylpyridine-3-carboxamide;ethane;propane?
The InChIKey is AJSCKCXWPKGTFF-UVNHIERFSA-N. The full InChI is InChI=1S/C27H32N6O.C3H8.C2H6/c1-5-6-10-24-19(4)31-25(16-28-24)30-18(3)20-8-7-9-23(14-20)33-27(34)21-13-17(2)26(29-15-21)32-22-11-12-22;1-3-2;1-2/h7-10,13-16,18,22H,4-6,11-12H2,1-3H3,(H,29,32)(H,30,31)(H,33,34);3H2,1-2H3;1-2H3/b24-10+;;.
What are the key properties of N-[3-[1-[[(5E)-5-butylidene-6-methylidenepyrazin-2-yl]amino]ethyl]phenyl]-6-(cyclopropylamino)-5-methylpyridine-3-carboxamide;ethane;propane?
N-[3-[1-[[(5E)-5-butylidene-6-methylidenepyrazin-2-yl]amino]ethyl]phenyl]-6-(cyclopropylamino)-5-methylpyridine-3-carboxamide;ethane;propane has a molecular weight of 530.76 g/mol, XLogP of 6.61, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[1-[[(5E)-5-butylidene-6-methylidenepyrazin-2-yl]amino]ethyl]phenyl]-6-(cyclopropylamino)-5-methylpyridine-3-carboxamide;ethane;propane is sourced from PubChem (CID 155750502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).