5-ethyl-N-[2-fluoro-5-[8-[4-(4-methylpiperazin-1-yl)anilino]imidazo[1,2-a]pyrazin-6-yl]phenyl]-4-propan-2-ylthiophene-2-carboxamide

C33H36FN7OS — CID 70953302

IUPAC5-ethyl-N-[2-fluoro-5-[8-[4-(4-methylpiperazin-1-yl)anilino]imidazo[1,2-a]pyrazin-6-yl]phenyl]-4-propan-2-ylthiophene-2-carboxamide
SMILESCCc1sc(C(=O)Nc2cc(-c3cn4ccnc4c(Nc4ccc(N5CCN(C)CC5)cc4)n3)ccc2F)cc1C(C)C
InChIInChI=1S/C33H36FN7OS/c1-5-29-25(21(2)3)19-30(43-29)33(42)38-27-18-22(6-11-26(27)34)28-20-41-13-12-35-32(41)31(37-28)36-23-7-9-24(10-8-23)40-16-14-39(4)15-17-40/h6-13,18-21H,5,14-17H2,1-4H3,(H,36,37)(H,38,42)
InChIKeySYTVILGVOCTYSG-UHFFFAOYSA-N
MW597.76 g/mol
LogP7.03
Rot. Bonds8

About 5-ethyl-N-[2-fluoro-5-[8-[4-(4-methylpiperazin-1-yl)anilino]imidazo[1,2-a]pyrazin-6-yl]phenyl]-4-propan-2-ylthiophene-2-carboxamide

5-ethyl-N-[2-fluoro-5-[8-[4-(4-methylpiperazin-1-yl)anilino]imidazo[1,2-a]pyrazin-6-yl]phenyl]-4-propan-2-ylthiophene-2-carboxamide (PubChem CID 70953302) has the molecular formula C33H36FN7OS and a molecular weight of 597.76 g/mol. Its IUPAC name is 5-ethyl-N-[2-fluoro-5-[8-[4-(4-methylpiperazin-1-yl)anilino]imidazo[1,2-a]pyrazin-6-yl]phenyl]-4-propan-2-ylthiophene-2-carboxamide.

Molecular Properties

Compound Name5-ethyl-N-[2-fluoro-5-[8-[4-(4-methylpiperazin-1-yl)anilino]imidazo[1,2-a]pyrazin-6-yl]phenyl]-4-propan-2-ylthiophene-2-carboxamide
PubChem CID70953302
Molecular FormulaC33H36FN7OS
Molecular Weight597.76 g/mol
Exact Mass597.27
IUPAC Name5-ethyl-N-[2-fluoro-5-[8-[4-(4-methylpiperazin-1-yl)anilino]imidazo[1,2-a]pyrazin-6-yl]phenyl]-4-propan-2-ylthiophene-2-carboxamide
SMILESCCc1sc(C(=O)Nc2cc(-c3cn4ccnc4c(Nc4ccc(N5CCN(C)CC5)cc4)n3)ccc2F)cc1C(C)C
InChIInChI=1S/C33H36FN7OS/c1-5-29-25(21(2)3)19-30(43-29)33(42)38-27-18-22(6-11-26(27)34)28-20-41-13-12-35-32(41)31(37-28)36-23-7-9-24(10-8-23)40-16-14-39(4)15-17-40/h6-13,18-21H,5,14-17H2,1-4H3,(H,36,37)(H,38,42)
InChIKeySYTVILGVOCTYSG-UHFFFAOYSA-N
XLogP7.03
TPSA77.80 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.76
LogP ≤ 57.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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 5-ethyl-N-[2-fluoro-5-[8-[4-(4-methylpiperazin-1-yl)anilino]imidazo[1,2-a]pyrazin-6-yl]phenyl]-4-propan-2-ylthiophene-2-carboxamide?
The IUPAC name of 5-ethyl-N-[2-fluoro-5-[8-[4-(4-methylpiperazin-1-yl)anilino]imidazo[1,2-a]pyrazin-6-yl]phenyl]-4-propan-2-ylthiophene-2-carboxamide (CID 70953302) is 5-ethyl-N-[2-fluoro-5-[8-[4-(4-methylpiperazin-1-yl)anilino]imidazo[1,2-a]pyrazin-6-yl]phenyl]-4-propan-2-ylthiophene-2-carboxamide.
What is the SMILES notation for 5-ethyl-N-[2-fluoro-5-[8-[4-(4-methylpiperazin-1-yl)anilino]imidazo[1,2-a]pyrazin-6-yl]phenyl]-4-propan-2-ylthiophene-2-carboxamide?
The canonical SMILES for 5-ethyl-N-[2-fluoro-5-[8-[4-(4-methylpiperazin-1-yl)anilino]imidazo[1,2-a]pyrazin-6-yl]phenyl]-4-propan-2-ylthiophene-2-carboxamide is CCc1sc(C(=O)Nc2cc(-c3cn4ccnc4c(Nc4ccc(N5CCN(C)CC5)cc4)n3)ccc2F)cc1C(C)C.
What is the InChIKey of 5-ethyl-N-[2-fluoro-5-[8-[4-(4-methylpiperazin-1-yl)anilino]imidazo[1,2-a]pyrazin-6-yl]phenyl]-4-propan-2-ylthiophene-2-carboxamide?
The InChIKey is SYTVILGVOCTYSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36FN7OS/c1-5-29-25(21(2)3)19-30(43-29)33(42)38-27-18-22(6-11-26(27)34)28-20-41-13-12-35-32(41)31(37-28)36-23-7-9-24(10-8-23)40-16-14-39(4)15-17-40/h6-13,18-21H,5,14-17H2,1-4H3,(H,36,37)(H,38,42).
What are the key properties of 5-ethyl-N-[2-fluoro-5-[8-[4-(4-methylpiperazin-1-yl)anilino]imidazo[1,2-a]pyrazin-6-yl]phenyl]-4-propan-2-ylthiophene-2-carboxamide?
5-ethyl-N-[2-fluoro-5-[8-[4-(4-methylpiperazin-1-yl)anilino]imidazo[1,2-a]pyrazin-6-yl]phenyl]-4-propan-2-ylthiophene-2-carboxamide has a molecular weight of 597.76 g/mol, XLogP of 7.03, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-N-[2-fluoro-5-[8-[4-(4-methylpiperazin-1-yl)anilino]imidazo[1,2-a]pyrazin-6-yl]phenyl]-4-propan-2-ylthiophene-2-carboxamide is sourced from PubChem (CID 70953302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).