7-[6-[8-(4-morpholin-4-ylanilino)imidazo[1,2-a]pyrazin-6-yl]indazol-1-yl]heptanoic acid

C30H33N7O3 — CID 148960785

IUPAC7-[6-[8-(4-morpholin-4-ylanilino)imidazo[1,2-a]pyrazin-6-yl]indazol-1-yl]heptanoic acid
SMILESO=C(O)CCCCCCn1ncc2ccc(-c3cn4ccnc4c(Nc4ccc(N5CCOCC5)cc4)n3)cc21
InChIInChI=1S/C30H33N7O3/c38-28(39)5-3-1-2-4-13-37-27-19-22(6-7-23(27)20-32-37)26-21-36-14-12-31-30(36)29(34-26)33-24-8-10-25(11-9-24)35-15-17-40-18-16-35/h6-12,14,19-21H,1-5,13,15-18H2,(H,33,34)(H,38,39)
InChIKeyPRTSPVOPTUDVKP-UHFFFAOYSA-N
MW539.64 g/mol
LogP5.36
Rot. Bonds11

About 7-[6-[8-(4-morpholin-4-ylanilino)imidazo[1,2-a]pyrazin-6-yl]indazol-1-yl]heptanoic acid

7-[6-[8-(4-morpholin-4-ylanilino)imidazo[1,2-a]pyrazin-6-yl]indazol-1-yl]heptanoic acid (PubChem CID 148960785) has the molecular formula C30H33N7O3 and a molecular weight of 539.64 g/mol. Its IUPAC name is 7-[6-[8-(4-morpholin-4-ylanilino)imidazo[1,2-a]pyrazin-6-yl]indazol-1-yl]heptanoic acid.

Molecular Properties

Compound Name7-[6-[8-(4-morpholin-4-ylanilino)imidazo[1,2-a]pyrazin-6-yl]indazol-1-yl]heptanoic acid
PubChem CID148960785
Molecular FormulaC30H33N7O3
Molecular Weight539.64 g/mol
Exact Mass539.26
IUPAC Name7-[6-[8-(4-morpholin-4-ylanilino)imidazo[1,2-a]pyrazin-6-yl]indazol-1-yl]heptanoic acid
SMILESO=C(O)CCCCCCn1ncc2ccc(-c3cn4ccnc4c(Nc4ccc(N5CCOCC5)cc4)n3)cc21
InChIInChI=1S/C30H33N7O3/c38-28(39)5-3-1-2-4-13-37-27-19-22(6-7-23(27)20-32-37)26-21-36-14-12-31-30(36)29(34-26)33-24-8-10-25(11-9-24)35-15-17-40-18-16-35/h6-12,14,19-21H,1-5,13,15-18H2,(H,33,34)(H,38,39)
InChIKeyPRTSPVOPTUDVKP-UHFFFAOYSA-N
XLogP5.36
TPSA109.81 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.64
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[6-[8-(4-morpholin-4-ylanilino)imidazo[1,2-a]pyrazin-6-yl]indazol-1-yl]heptanoic acid?
The IUPAC name of 7-[6-[8-(4-morpholin-4-ylanilino)imidazo[1,2-a]pyrazin-6-yl]indazol-1-yl]heptanoic acid (CID 148960785) is 7-[6-[8-(4-morpholin-4-ylanilino)imidazo[1,2-a]pyrazin-6-yl]indazol-1-yl]heptanoic acid.
What is the SMILES notation for 7-[6-[8-(4-morpholin-4-ylanilino)imidazo[1,2-a]pyrazin-6-yl]indazol-1-yl]heptanoic acid?
The canonical SMILES for 7-[6-[8-(4-morpholin-4-ylanilino)imidazo[1,2-a]pyrazin-6-yl]indazol-1-yl]heptanoic acid is O=C(O)CCCCCCn1ncc2ccc(-c3cn4ccnc4c(Nc4ccc(N5CCOCC5)cc4)n3)cc21.
What is the InChIKey of 7-[6-[8-(4-morpholin-4-ylanilino)imidazo[1,2-a]pyrazin-6-yl]indazol-1-yl]heptanoic acid?
The InChIKey is PRTSPVOPTUDVKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N7O3/c38-28(39)5-3-1-2-4-13-37-27-19-22(6-7-23(27)20-32-37)26-21-36-14-12-31-30(36)29(34-26)33-24-8-10-25(11-9-24)35-15-17-40-18-16-35/h6-12,14,19-21H,1-5,13,15-18H2,(H,33,34)(H,38,39).
What are the key properties of 7-[6-[8-(4-morpholin-4-ylanilino)imidazo[1,2-a]pyrazin-6-yl]indazol-1-yl]heptanoic acid?
7-[6-[8-(4-morpholin-4-ylanilino)imidazo[1,2-a]pyrazin-6-yl]indazol-1-yl]heptanoic acid has a molecular weight of 539.64 g/mol, XLogP of 5.36, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[6-[8-(4-morpholin-4-ylanilino)imidazo[1,2-a]pyrazin-6-yl]indazol-1-yl]heptanoic acid is sourced from PubChem (CID 148960785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).