6-(6-fluoro-1H-indol-4-yl)-3-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-(2-oxaspiro[3.3]heptan-6-ylamino)pyrazine-2-carboxamide

C35H42FN9O2 — CID 168769079

IUPAC6-(6-fluoro-1H-indol-4-yl)-3-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-(2-oxaspiro[3.3]heptan-6-ylamino)pyrazine-2-carboxamide
SMILESCN1CCN(C2CCN(c3ccc(Nc4nc(NC5CC6(COC6)C5)c(-c5cc(F)cc6[nH]ccc56)nc4C(N)=O)cc3)CC2)CC1
InChIInChI=1S/C35H42FN9O2/c1-43-12-14-45(15-13-43)26-7-10-44(11-8-26)25-4-2-23(3-5-25)39-34-31(32(37)46)41-30(28-16-22(36)17-29-27(28)6-9-38-29)33(42-34)40-24-18-35(19-24)20-47-21-35/h2-6,9,16-17,24,26,38H,7-8,10-15,18-21H2,1H3,(H2,37,46)(H2,39,40,42)
InChIKeyXNVHWEJTODYANG-UHFFFAOYSA-N
MW639.78 g/mol
LogP4.41
Rot. Bonds8

About 6-(6-fluoro-1H-indol-4-yl)-3-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-(2-oxaspiro[3.3]heptan-6-ylamino)pyrazine-2-carboxamide

6-(6-fluoro-1H-indol-4-yl)-3-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-(2-oxaspiro[3.3]heptan-6-ylamino)pyrazine-2-carboxamide (PubChem CID 168769079) has the molecular formula C35H42FN9O2 and a molecular weight of 639.78 g/mol. Its IUPAC name is 6-(6-fluoro-1H-indol-4-yl)-3-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-(2-oxaspiro[3.3]heptan-6-ylamino)pyrazine-2-carboxamide.

Molecular Properties

Compound Name6-(6-fluoro-1H-indol-4-yl)-3-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-(2-oxaspiro[3.3]heptan-6-ylamino)pyrazine-2-carboxamide
PubChem CID168769079
Molecular FormulaC35H42FN9O2
Molecular Weight639.78 g/mol
Exact Mass639.34
IUPAC Name6-(6-fluoro-1H-indol-4-yl)-3-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-(2-oxaspiro[3.3]heptan-6-ylamino)pyrazine-2-carboxamide
SMILESCN1CCN(C2CCN(c3ccc(Nc4nc(NC5CC6(COC6)C5)c(-c5cc(F)cc6[nH]ccc56)nc4C(N)=O)cc3)CC2)CC1
InChIInChI=1S/C35H42FN9O2/c1-43-12-14-45(15-13-43)26-7-10-44(11-8-26)25-4-2-23(3-5-25)39-34-31(32(37)46)41-30(28-16-22(36)17-29-27(28)6-9-38-29)33(42-34)40-24-18-35(19-24)20-47-21-35/h2-6,9,16-17,24,26,38H,7-8,10-15,18-21H2,1H3,(H2,37,46)(H2,39,40,42)
InChIKeyXNVHWEJTODYANG-UHFFFAOYSA-N
XLogP4.41
TPSA127.67 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500639.78
LogP ≤ 54.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(6-fluoro-1H-indol-4-yl)-3-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-(2-oxaspiro[3.3]heptan-6-ylamino)pyrazine-2-carboxamide?
The IUPAC name of 6-(6-fluoro-1H-indol-4-yl)-3-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-(2-oxaspiro[3.3]heptan-6-ylamino)pyrazine-2-carboxamide (CID 168769079) is 6-(6-fluoro-1H-indol-4-yl)-3-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-(2-oxaspiro[3.3]heptan-6-ylamino)pyrazine-2-carboxamide.
What is the SMILES notation for 6-(6-fluoro-1H-indol-4-yl)-3-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-(2-oxaspiro[3.3]heptan-6-ylamino)pyrazine-2-carboxamide?
The canonical SMILES for 6-(6-fluoro-1H-indol-4-yl)-3-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-(2-oxaspiro[3.3]heptan-6-ylamino)pyrazine-2-carboxamide is CN1CCN(C2CCN(c3ccc(Nc4nc(NC5CC6(COC6)C5)c(-c5cc(F)cc6[nH]ccc56)nc4C(N)=O)cc3)CC2)CC1.
What is the InChIKey of 6-(6-fluoro-1H-indol-4-yl)-3-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-(2-oxaspiro[3.3]heptan-6-ylamino)pyrazine-2-carboxamide?
The InChIKey is XNVHWEJTODYANG-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H42FN9O2/c1-43-12-14-45(15-13-43)26-7-10-44(11-8-26)25-4-2-23(3-5-25)39-34-31(32(37)46)41-30(28-16-22(36)17-29-27(28)6-9-38-29)33(42-34)40-24-18-35(19-24)20-47-21-35/h2-6,9,16-17,24,26,38H,7-8,10-15,18-21H2,1H3,(H2,37,46)(H2,39,40,42).
What are the key properties of 6-(6-fluoro-1H-indol-4-yl)-3-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-(2-oxaspiro[3.3]heptan-6-ylamino)pyrazine-2-carboxamide?
6-(6-fluoro-1H-indol-4-yl)-3-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-(2-oxaspiro[3.3]heptan-6-ylamino)pyrazine-2-carboxamide has a molecular weight of 639.78 g/mol, XLogP of 4.41, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(6-fluoro-1H-indol-4-yl)-3-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-(2-oxaspiro[3.3]heptan-6-ylamino)pyrazine-2-carboxamide is sourced from PubChem (CID 168769079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).