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

C32H37N7O3 — CID 147428419

IUPACethyl 7-[6-[8-(4-morpholin-4-ylanilino)imidazo[1,2-a]pyrazin-6-yl]indazol-1-yl]heptanoate
SMILESCCOC(=O)CCCCCCn1ncc2ccc(-c3cn4ccnc4c(Nc4ccc(N5CCOCC5)cc4)n3)cc21
InChIInChI=1S/C32H37N7O3/c1-2-42-30(40)7-5-3-4-6-15-39-29-21-24(8-9-25(29)22-34-39)28-23-38-16-14-33-32(38)31(36-28)35-26-10-12-27(13-11-26)37-17-19-41-20-18-37/h8-14,16,21-23H,2-7,15,17-20H2,1H3,(H,35,36)
InChIKeyDTVPMLZOJLVQOJ-UHFFFAOYSA-N
MW567.69 g/mol
LogP5.84
Rot. Bonds12

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

ethyl 7-[6-[8-(4-morpholin-4-ylanilino)imidazo[1,2-a]pyrazin-6-yl]indazol-1-yl]heptanoate (PubChem CID 147428419) has the molecular formula C32H37N7O3 and a molecular weight of 567.69 g/mol. Its IUPAC name is ethyl 7-[6-[8-(4-morpholin-4-ylanilino)imidazo[1,2-a]pyrazin-6-yl]indazol-1-yl]heptanoate.

Molecular Properties

Compound Nameethyl 7-[6-[8-(4-morpholin-4-ylanilino)imidazo[1,2-a]pyrazin-6-yl]indazol-1-yl]heptanoate
PubChem CID147428419
Molecular FormulaC32H37N7O3
Molecular Weight567.69 g/mol
Exact Mass567.30
IUPAC Nameethyl 7-[6-[8-(4-morpholin-4-ylanilino)imidazo[1,2-a]pyrazin-6-yl]indazol-1-yl]heptanoate
SMILESCCOC(=O)CCCCCCn1ncc2ccc(-c3cn4ccnc4c(Nc4ccc(N5CCOCC5)cc4)n3)cc21
InChIInChI=1S/C32H37N7O3/c1-2-42-30(40)7-5-3-4-6-15-39-29-21-24(8-9-25(29)22-34-39)28-23-38-16-14-33-32(38)31(36-28)35-26-10-12-27(13-11-26)37-17-19-41-20-18-37/h8-14,16,21-23H,2-7,15,17-20H2,1H3,(H,35,36)
InChIKeyDTVPMLZOJLVQOJ-UHFFFAOYSA-N
XLogP5.84
TPSA98.81 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.69
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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 ethyl 7-[6-[8-(4-morpholin-4-ylanilino)imidazo[1,2-a]pyrazin-6-yl]indazol-1-yl]heptanoate?
The IUPAC name of ethyl 7-[6-[8-(4-morpholin-4-ylanilino)imidazo[1,2-a]pyrazin-6-yl]indazol-1-yl]heptanoate (CID 147428419) is ethyl 7-[6-[8-(4-morpholin-4-ylanilino)imidazo[1,2-a]pyrazin-6-yl]indazol-1-yl]heptanoate.
What is the SMILES notation for ethyl 7-[6-[8-(4-morpholin-4-ylanilino)imidazo[1,2-a]pyrazin-6-yl]indazol-1-yl]heptanoate?
The canonical SMILES for ethyl 7-[6-[8-(4-morpholin-4-ylanilino)imidazo[1,2-a]pyrazin-6-yl]indazol-1-yl]heptanoate is CCOC(=O)CCCCCCn1ncc2ccc(-c3cn4ccnc4c(Nc4ccc(N5CCOCC5)cc4)n3)cc21.
What is the InChIKey of ethyl 7-[6-[8-(4-morpholin-4-ylanilino)imidazo[1,2-a]pyrazin-6-yl]indazol-1-yl]heptanoate?
The InChIKey is DTVPMLZOJLVQOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37N7O3/c1-2-42-30(40)7-5-3-4-6-15-39-29-21-24(8-9-25(29)22-34-39)28-23-38-16-14-33-32(38)31(36-28)35-26-10-12-27(13-11-26)37-17-19-41-20-18-37/h8-14,16,21-23H,2-7,15,17-20H2,1H3,(H,35,36).
What are the key properties of ethyl 7-[6-[8-(4-morpholin-4-ylanilino)imidazo[1,2-a]pyrazin-6-yl]indazol-1-yl]heptanoate?
ethyl 7-[6-[8-(4-morpholin-4-ylanilino)imidazo[1,2-a]pyrazin-6-yl]indazol-1-yl]heptanoate has a molecular weight of 567.69 g/mol, XLogP of 5.84, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-[6-[8-(4-morpholin-4-ylanilino)imidazo[1,2-a]pyrazin-6-yl]indazol-1-yl]heptanoate is sourced from PubChem (CID 147428419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).