tert-butyl N-[2-[4-[(E)-4-[2-[8-amino-1-[4-(pyridin-2-ylcarbamoyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]-4-oxobut-2-enyl]piperazin-1-yl]ethyl]carbamate

C38H48N10O4 — CID 135251529

IUPACtert-butyl N-[2-[4-[(E)-4-[2-[8-amino-1-[4-(pyridin-2-ylcarbamoyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]-4-oxobut-2-enyl]piperazin-1-yl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCN1CCN(C/C=C/C(=O)N2CCCCC2c2nc(-c3ccc(C(=O)Nc4ccccn4)cc3)c3c(N)nccn23)CC1
InChIInChI=1S/C38H48N10O4/c1-38(2,3)52-37(51)42-17-21-46-25-23-45(24-26-46)19-8-11-31(49)47-20-7-5-9-29(47)35-44-32(33-34(39)41-18-22-48(33)35)27-12-14-28(15-13-27)36(50)43-30-10-4-6-16-40-30/h4,6,8,10-16,18,22,29H,5,7,9,17,19-21,23-26H2,1-3H3,(H2,39,41)(H,42,51)(H,40,43,50)/b11-8+
InChIKeyKOSJCHQRZYSEKF-DHZHZOJOSA-N
MW708.87 g/mol
LogP4.38
Rot. Bonds10

About tert-butyl N-[2-[4-[(E)-4-[2-[8-amino-1-[4-(pyridin-2-ylcarbamoyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]-4-oxobut-2-enyl]piperazin-1-yl]ethyl]carbamate

tert-butyl N-[2-[4-[(E)-4-[2-[8-amino-1-[4-(pyridin-2-ylcarbamoyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]-4-oxobut-2-enyl]piperazin-1-yl]ethyl]carbamate (PubChem CID 135251529) has the molecular formula C38H48N10O4 and a molecular weight of 708.87 g/mol. Its IUPAC name is tert-butyl N-[2-[4-[(E)-4-[2-[8-amino-1-[4-(pyridin-2-ylcarbamoyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]-4-oxobut-2-enyl]piperazin-1-yl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[4-[(E)-4-[2-[8-amino-1-[4-(pyridin-2-ylcarbamoyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]-4-oxobut-2-enyl]piperazin-1-yl]ethyl]carbamate
PubChem CID135251529
Molecular FormulaC38H48N10O4
Molecular Weight708.87 g/mol
Exact Mass708.39
IUPAC Nametert-butyl N-[2-[4-[(E)-4-[2-[8-amino-1-[4-(pyridin-2-ylcarbamoyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]-4-oxobut-2-enyl]piperazin-1-yl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCN1CCN(C/C=C/C(=O)N2CCCCC2c2nc(-c3ccc(C(=O)Nc4ccccn4)cc3)c3c(N)nccn23)CC1
InChIInChI=1S/C38H48N10O4/c1-38(2,3)52-37(51)42-17-21-46-25-23-45(24-26-46)19-8-11-31(49)47-20-7-5-9-29(47)35-44-32(33-34(39)41-18-22-48(33)35)27-12-14-28(15-13-27)36(50)43-30-10-4-6-16-40-30/h4,6,8,10-16,18,22,29H,5,7,9,17,19-21,23-26H2,1-3H3,(H2,39,41)(H,42,51)(H,40,43,50)/b11-8+
InChIKeyKOSJCHQRZYSEKF-DHZHZOJOSA-N
XLogP4.38
TPSA163.32 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500708.87
LogP ≤ 54.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze tert-butyl N-[2-[4-[(E)-4-[2-[8-amino-1-[4-(pyridin-2-ylcarbamoyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]-4-oxobut-2-enyl]piperazin-1-yl]ethyl]carbamate with MolForge

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Related Compounds

4-[8-methyl-3-[1-(4-pyrrolidin-1-ylbut-2-enoyl)pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide
CID 78093791
4-[8-amino-3-[(2S)-1-[(E)-but-2-enoyl]pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide
CID 71607919
4-[8-amino-3-[(2S)-1-but-2-enoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide
CID 123914394
4-[8-amino-3-[(2S)-1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridazin-3-ylbenzamide
CID 90186243
4-[8-amino-3-(1-but-2-ynoylpyrrolidin-2-yl)imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide
CID 71226663
4-[8-amino-3-[(2S)-1-[(E)-4-methoxybut-2-enoyl]piperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-propan-2-yl-2-pyridinyl)benzamide
CID 138709806
4-[8-amino-3-[1-[(E)-4-methoxybut-2-enoyl]piperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-propyl-2-pyridinyl)benzamide
CID 90186139
4-[8-amino-3-[(2S)-1-[(E)-4-[4-[6-(2,2-difluoro-10,12-dimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)-4-oxohexyl]piperazin-1-yl]but-2-enoyl]pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide
CID 157476238
4-[8-amino-3-[(2S)-1-(4-methoxybut-2-enoyl)pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 123352731
4-[8-amino-3-[(2S)-1-(4-methoxybut-2-enoyl)pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-2-methoxy-N-pyridin-2-ylbenzamide
CID 123647266
tert-butyl 6-[8-amino-1-[4-(pyridin-2-ylcarbamoyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-5-azaspiro[2.4]heptane-5-carboxylate
CID 146177048
4-[8-amino-3-(1-prop-2-enoylpiperidin-2-yl)imidazo[1,5-a]pyrazin-1-yl]-N-(4-methyl-2-pyridinyl)benzamide
CID 123273568

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[4-[(E)-4-[2-[8-amino-1-[4-(pyridin-2-ylcarbamoyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]-4-oxobut-2-enyl]piperazin-1-yl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[4-[(E)-4-[2-[8-amino-1-[4-(pyridin-2-ylcarbamoyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]-4-oxobut-2-enyl]piperazin-1-yl]ethyl]carbamate (CID 135251529) is tert-butyl N-[2-[4-[(E)-4-[2-[8-amino-1-[4-(pyridin-2-ylcarbamoyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]-4-oxobut-2-enyl]piperazin-1-yl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[4-[(E)-4-[2-[8-amino-1-[4-(pyridin-2-ylcarbamoyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]-4-oxobut-2-enyl]piperazin-1-yl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[4-[(E)-4-[2-[8-amino-1-[4-(pyridin-2-ylcarbamoyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]-4-oxobut-2-enyl]piperazin-1-yl]ethyl]carbamate is CC(C)(C)OC(=O)NCCN1CCN(C/C=C/C(=O)N2CCCCC2c2nc(-c3ccc(C(=O)Nc4ccccn4)cc3)c3c(N)nccn23)CC1.
What is the InChIKey of tert-butyl N-[2-[4-[(E)-4-[2-[8-amino-1-[4-(pyridin-2-ylcarbamoyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]-4-oxobut-2-enyl]piperazin-1-yl]ethyl]carbamate?
The InChIKey is KOSJCHQRZYSEKF-DHZHZOJOSA-N. The full InChI is InChI=1S/C38H48N10O4/c1-38(2,3)52-37(51)42-17-21-46-25-23-45(24-26-46)19-8-11-31(49)47-20-7-5-9-29(47)35-44-32(33-34(39)41-18-22-48(33)35)27-12-14-28(15-13-27)36(50)43-30-10-4-6-16-40-30/h4,6,8,10-16,18,22,29H,5,7,9,17,19-21,23-26H2,1-3H3,(H2,39,41)(H,42,51)(H,40,43,50)/b11-8+.
What are the key properties of tert-butyl N-[2-[4-[(E)-4-[2-[8-amino-1-[4-(pyridin-2-ylcarbamoyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]-4-oxobut-2-enyl]piperazin-1-yl]ethyl]carbamate?
tert-butyl N-[2-[4-[(E)-4-[2-[8-amino-1-[4-(pyridin-2-ylcarbamoyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]-4-oxobut-2-enyl]piperazin-1-yl]ethyl]carbamate has a molecular weight of 708.87 g/mol, XLogP of 4.38, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[4-[(E)-4-[2-[8-amino-1-[4-(pyridin-2-ylcarbamoyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]-4-oxobut-2-enyl]piperazin-1-yl]ethyl]carbamate is sourced from PubChem (CID 135251529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).