1-[4-[2-[8-amino-3-(1-butylsulfonylpiperidin-4-yl)imidazo[1,5-a]pyrazin-1-yl]-1H-indol-5-yl]-5-[4-[8-amino-1-(1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]piperidine-1-carbonyl]thiophen-2-yl]ethanone

C49H50N12O4S2 — CID 143469525

IUPAC1-[4-[2-[8-amino-3-(1-butylsulfonylpiperidin-4-yl)imidazo[1,5-a]pyrazin-1-yl]-1H-indol-5-yl]-5-[4-[8-amino-1-(1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]piperidine-1-carbonyl]thiophen-2-yl]ethanone
SMILESCCCCS(=O)(=O)N1CCC(c2nc(-c3cc4cc(-c5cc(C(C)=O)sc5C(=O)N5CCC(c6nc(-c7cc8ccccc8[nH]7)c7c(N)nccn67)CC5)ccc4[nH]3)c3c(N)nccn23)CC1
InChIInChI=1S/C49H50N12O4S2/c1-3-4-23-67(64,65)59-19-13-30(14-20-59)48-57-41(43-46(51)53-16-22-61(43)48)38-26-33-24-31(9-10-36(33)55-38)34-27-39(28(2)62)66-44(34)49(63)58-17-11-29(12-18-58)47-56-40(42-45(50)52-15-21-60(42)47)37-25-32-7-5-6-8-35(32)54-37/h5-10,15-16,21-22,24-27,29-30,54-55H,3-4,11-14,17-20,23H2,1-2H3,(H2,50,52)(H2,51,53)
InChIKeySGJYCFQKWCWSIP-UHFFFAOYSA-N
MW935.15 g/mol
LogP8.49
Rot. Bonds11

About 1-[4-[2-[8-amino-3-(1-butylsulfonylpiperidin-4-yl)imidazo[1,5-a]pyrazin-1-yl]-1H-indol-5-yl]-5-[4-[8-amino-1-(1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]piperidine-1-carbonyl]thiophen-2-yl]ethanone

1-[4-[2-[8-amino-3-(1-butylsulfonylpiperidin-4-yl)imidazo[1,5-a]pyrazin-1-yl]-1H-indol-5-yl]-5-[4-[8-amino-1-(1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]piperidine-1-carbonyl]thiophen-2-yl]ethanone (PubChem CID 143469525) has the molecular formula C49H50N12O4S2 and a molecular weight of 935.15 g/mol. Its IUPAC name is 1-[4-[2-[8-amino-3-(1-butylsulfonylpiperidin-4-yl)imidazo[1,5-a]pyrazin-1-yl]-1H-indol-5-yl]-5-[4-[8-amino-1-(1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]piperidine-1-carbonyl]thiophen-2-yl]ethanone.

Molecular Properties

Compound Name1-[4-[2-[8-amino-3-(1-butylsulfonylpiperidin-4-yl)imidazo[1,5-a]pyrazin-1-yl]-1H-indol-5-yl]-5-[4-[8-amino-1-(1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]piperidine-1-carbonyl]thiophen-2-yl]ethanone
PubChem CID143469525
Molecular FormulaC49H50N12O4S2
Molecular Weight935.15 g/mol
Exact Mass934.35
IUPAC Name1-[4-[2-[8-amino-3-(1-butylsulfonylpiperidin-4-yl)imidazo[1,5-a]pyrazin-1-yl]-1H-indol-5-yl]-5-[4-[8-amino-1-(1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]piperidine-1-carbonyl]thiophen-2-yl]ethanone
SMILESCCCCS(=O)(=O)N1CCC(c2nc(-c3cc4cc(-c5cc(C(C)=O)sc5C(=O)N5CCC(c6nc(-c7cc8ccccc8[nH]7)c7c(N)nccn67)CC5)ccc4[nH]3)c3c(N)nccn23)CC1
InChIInChI=1S/C49H50N12O4S2/c1-3-4-23-67(64,65)59-19-13-30(14-20-59)48-57-41(43-46(51)53-16-22-61(43)48)38-26-33-24-31(9-10-36(33)55-38)34-27-39(28(2)62)66-44(34)49(63)58-17-11-29(12-18-58)47-56-40(42-45(50)52-15-21-60(42)47)37-25-32-7-5-6-8-35(32)54-37/h5-10,15-16,21-22,24-27,29-30,54-55H,3-4,11-14,17-20,23H2,1-2H3,(H2,50,52)(H2,51,53)
InChIKeySGJYCFQKWCWSIP-UHFFFAOYSA-N
XLogP8.49
TPSA218.76 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500935.15
LogP ≤ 58.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Analyze 1-[4-[2-[8-amino-3-(1-butylsulfonylpiperidin-4-yl)imidazo[1,5-a]pyrazin-1-yl]-1H-indol-5-yl]-5-[4-[8-amino-1-(1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]piperidine-1-carbonyl]thiophen-2-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[5-[7-[2-fluoro-5-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]-3H-imidazo[4,5-c]pyridin-7-yl]thiophen-3-yl]-3-[7-(5-fluorothiophen-2-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]benzamide
CID 137059186
N-[5-[6-fluoro-7-[2-[2-[6-fluoro-5-(4-methyl-3-pyridinyl)-1H-indazol-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]thiophen-3-yl]-3-(4-thiophen-2-yl-1H-imidazo[4,5-c]pyridin-2-yl)-1H-indazol-5-yl]-3-pyridinyl]-3-methylbutanamide
CID 145034636
N-[5-[6-fluoro-7-[5-[2-[6-fluoro-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]thiophen-3-yl]-3-(4-thiophen-2-yl-1H-imidazo[4,5-c]pyridin-2-yl)-1H-indazol-5-yl]-3-pyridinyl]benzamide
CID 145034719
N-[5-[4-fluoro-7-[4-[2-[4-fluoro-5-(4-methyl-3-pyridinyl)-1H-indazol-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]thiophen-3-yl]-3-(4-thiophen-3-yl-1H-imidazo[4,5-c]pyridin-2-yl)-1H-indazol-5-yl]-3-pyridinyl]-3-methylbutanamide
CID 145034746
N-[5-[4-fluoro-7-[5-[2-[5-fluoro-6-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1,2-dihydroquinazolin-4-yl]-3,4-dihydroimidazo[4,5-b]azepin-8-yl]thiophen-3-yl]-1-methyl-3-(8-thiophen-2-yl-3,4-dihydroimidazo[4,5-b]azepin-2-yl)indazol-5-yl]-3-pyridinyl]benzamide
CID 145036366
N-[5-[4-[7-(5-acetylthiophen-2-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-1-[2-[3-[2-[(3S)-6-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]pyridin-3-yl]-3-methyl-3H-isoindol-1-yl]-3H-imidazo[4,5-c]pyridin-7-yl]-5-fluoroanilino]ethyl-methylamino]-2H-quinolin-6-yl]pyridin-3-yl]cyclohexanecarboxamide
CID 145308616
5-[3-[7-[5-[4-[7-(5-acetylthiophen-2-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-6-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]pyridin-3-yl]-1,2-dihydroquinazolin-8-yl]pyridin-3-yl]-3H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-N-(cyclopropylmethyl)pyridine-3-carboxamide
CID 145308775
N-[5-[3-[7-(5-acetylthiophen-2-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-1-[[2-[3-[2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]pyridin-3-yl]-1H-indazol-3-yl]-3H-imidazo[4,5-c]pyridin-7-yl]-5-fluoroanilino]ethyl-methylamino]methyl]indazol-5-yl]pyridin-3-yl]cyclohexanecarboxamide
CID 145650626
1-[5-[2-[5-[5-[(cyclopentylmethylamino)methyl]-3-pyridinyl]-1H-indazol-3-yl]-3H-imidazo[4,5-c]pyridin-7-yl]thiophen-2-yl]ethanone;2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-indazol-3-yl]-7-[3-fluoro-5-(2-methylsulfonylethyl)phenyl]-3H-imidazo[4,5-c]pyridine;N-[3-[2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-indazol-3-yl]-3H-imidazo[4,5-c]pyridin-7-yl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine
CID 157193099
1-[5-[2-[5-[5-[(benzylamino)methyl]-3-pyridinyl]-1H-indazol-3-yl]-3H-imidazo[4,5-c]pyridin-7-yl]thiophen-2-yl]ethanone;1-[5-[2-[5-[5-[(cyclopentylmethylamino)methyl]-3-pyridinyl]-1H-indazol-3-yl]-3H-imidazo[4,5-c]pyridin-7-yl]thiophen-2-yl]ethanone;2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-indazol-3-yl]-7-[3-fluoro-5-(2-methylsulfonylethyl)phenyl]-3H-imidazo[4,5-c]pyridine;N-[3-[2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-indazol-3-yl]-3H-imidazo[4,5-c]pyridin-7-yl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine
CID 157269542
N-[5-[3-[7-(5-acetylthiophen-2-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]cyclohexanecarboxamide;1-[5-[2-[5-[5-[(benzylamino)methyl]-3-pyridinyl]-1H-indazol-3-yl]-3H-imidazo[4,5-c]pyridin-7-yl]thiophen-2-yl]ethanone;1-[5-[2-[5-[5-[(cyclopentylmethylamino)methyl]-3-pyridinyl]-1H-indazol-3-yl]-3H-imidazo[4,5-c]pyridin-7-yl]thiophen-2-yl]ethanone;N-[3-[2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-indazol-3-yl]-3H-imidazo[4,5-c]pyridin-7-yl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine
CID 157348909
4-[8-amino-1-(1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]-N-[(1S)-1-phenylethyl]cyclohexane-1-carboxamide;3-[1-(benzenesulfonyl)piperidin-4-yl]-1-(1H-indol-2-yl)imidazo[1,5-a]pyrazin-8-amine;1-(1H-indol-2-yl)-3-[1-(3,3,3-trifluoropropylsulfonyl)piperidin-4-yl]imidazo[1,5-a]pyrazin-8-amine
CID 157650926

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[8-amino-3-(1-butylsulfonylpiperidin-4-yl)imidazo[1,5-a]pyrazin-1-yl]-1H-indol-5-yl]-5-[4-[8-amino-1-(1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]piperidine-1-carbonyl]thiophen-2-yl]ethanone?
The IUPAC name of 1-[4-[2-[8-amino-3-(1-butylsulfonylpiperidin-4-yl)imidazo[1,5-a]pyrazin-1-yl]-1H-indol-5-yl]-5-[4-[8-amino-1-(1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]piperidine-1-carbonyl]thiophen-2-yl]ethanone (CID 143469525) is 1-[4-[2-[8-amino-3-(1-butylsulfonylpiperidin-4-yl)imidazo[1,5-a]pyrazin-1-yl]-1H-indol-5-yl]-5-[4-[8-amino-1-(1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]piperidine-1-carbonyl]thiophen-2-yl]ethanone.
What is the SMILES notation for 1-[4-[2-[8-amino-3-(1-butylsulfonylpiperidin-4-yl)imidazo[1,5-a]pyrazin-1-yl]-1H-indol-5-yl]-5-[4-[8-amino-1-(1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]piperidine-1-carbonyl]thiophen-2-yl]ethanone?
The canonical SMILES for 1-[4-[2-[8-amino-3-(1-butylsulfonylpiperidin-4-yl)imidazo[1,5-a]pyrazin-1-yl]-1H-indol-5-yl]-5-[4-[8-amino-1-(1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]piperidine-1-carbonyl]thiophen-2-yl]ethanone is CCCCS(=O)(=O)N1CCC(c2nc(-c3cc4cc(-c5cc(C(C)=O)sc5C(=O)N5CCC(c6nc(-c7cc8ccccc8[nH]7)c7c(N)nccn67)CC5)ccc4[nH]3)c3c(N)nccn23)CC1.
What is the InChIKey of 1-[4-[2-[8-amino-3-(1-butylsulfonylpiperidin-4-yl)imidazo[1,5-a]pyrazin-1-yl]-1H-indol-5-yl]-5-[4-[8-amino-1-(1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]piperidine-1-carbonyl]thiophen-2-yl]ethanone?
The InChIKey is SGJYCFQKWCWSIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H50N12O4S2/c1-3-4-23-67(64,65)59-19-13-30(14-20-59)48-57-41(43-46(51)53-16-22-61(43)48)38-26-33-24-31(9-10-36(33)55-38)34-27-39(28(2)62)66-44(34)49(63)58-17-11-29(12-18-58)47-56-40(42-45(50)52-15-21-60(42)47)37-25-32-7-5-6-8-35(32)54-37/h5-10,15-16,21-22,24-27,29-30,54-55H,3-4,11-14,17-20,23H2,1-2H3,(H2,50,52)(H2,51,53).
What are the key properties of 1-[4-[2-[8-amino-3-(1-butylsulfonylpiperidin-4-yl)imidazo[1,5-a]pyrazin-1-yl]-1H-indol-5-yl]-5-[4-[8-amino-1-(1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]piperidine-1-carbonyl]thiophen-2-yl]ethanone?
1-[4-[2-[8-amino-3-(1-butylsulfonylpiperidin-4-yl)imidazo[1,5-a]pyrazin-1-yl]-1H-indol-5-yl]-5-[4-[8-amino-1-(1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]piperidine-1-carbonyl]thiophen-2-yl]ethanone has a molecular weight of 935.15 g/mol, XLogP of 8.49, 11 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[8-amino-3-(1-butylsulfonylpiperidin-4-yl)imidazo[1,5-a]pyrazin-1-yl]-1H-indol-5-yl]-5-[4-[8-amino-1-(1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]piperidine-1-carbonyl]thiophen-2-yl]ethanone is sourced from PubChem (CID 143469525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).