4-[8-amino-3-[(2S)-1-[4-[[1-[2-methyl-4-(pyridin-2-ylcarbamoyl)phenyl]-3-[(2S)-1-prop-2-enoylpiperidin-2-yl]imidazo[1,5-a]pyrazin-8-yl]amino]but-2-ynoyl]piperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-2-fluoro-N-(4-propyl-2-pyridinyl)benzamide

C57H55FN14O4 — CID 144831973

IUPAC4-[8-amino-3-[(2S)-1-[4-[[1-[2-methyl-4-(pyridin-2-ylcarbamoyl)phenyl]-3-[(2S)-1-prop-2-enoylpiperidin-2-yl]imidazo[1,5-a]pyrazin-8-yl]amino]but-2-ynoyl]piperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-2-fluoro-N-(4-propyl-2-pyridinyl)benzamide
SMILESC=CC(=O)N1CCCC[C@H]1c1nc(-c2ccc(C(=O)Nc3ccccn3)cc2C)c2c(NCC#CC(=O)N3CCCC[C@H]3c3nc(-c4ccc(C(=O)Nc5cc(CCC)ccn5)c(F)c4)c4c(N)nccn34)nccn12
InChIInChI=1S/C57H55FN14O4/c1-4-13-36-22-25-61-45(33-36)66-57(76)40-21-18-37(34-41(40)58)48-50-52(59)62-26-30-71(50)54(67-48)43-15-8-11-29-70(43)47(74)17-12-24-63-53-51-49(39-20-19-38(32-35(39)3)56(75)65-44-16-6-9-23-60-44)68-55(72(51)31-27-64-53)42-14-7-10-28-69(42)46(73)5-2/h5-6,9,16,18-23,25-27,30-34,42-43H,2,4,7-8,10-11,13-15,24,28-29H2,1,3H3,(H2,59,62)(H,63,64)(H,60,65,75)(H,61,66,76)/t42-,43-/m0/s1
InChIKeyWZVAWNAIAWYSTH-MJPWBCPGSA-N
MW1019.16 g/mol
LogP8.79
Rot. Bonds13

About 4-[8-amino-3-[(2S)-1-[4-[[1-[2-methyl-4-(pyridin-2-ylcarbamoyl)phenyl]-3-[(2S)-1-prop-2-enoylpiperidin-2-yl]imidazo[1,5-a]pyrazin-8-yl]amino]but-2-ynoyl]piperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-2-fluoro-N-(4-propyl-2-pyridinyl)benzamide

4-[8-amino-3-[(2S)-1-[4-[[1-[2-methyl-4-(pyridin-2-ylcarbamoyl)phenyl]-3-[(2S)-1-prop-2-enoylpiperidin-2-yl]imidazo[1,5-a]pyrazin-8-yl]amino]but-2-ynoyl]piperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-2-fluoro-N-(4-propyl-2-pyridinyl)benzamide (PubChem CID 144831973) has the molecular formula C57H55FN14O4 and a molecular weight of 1019.16 g/mol. Its IUPAC name is 4-[8-amino-3-[(2S)-1-[4-[[1-[2-methyl-4-(pyridin-2-ylcarbamoyl)phenyl]-3-[(2S)-1-prop-2-enoylpiperidin-2-yl]imidazo[1,5-a]pyrazin-8-yl]amino]but-2-ynoyl]piperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-2-fluoro-N-(4-propyl-2-pyridinyl)benzamide.

Molecular Properties

Compound Name4-[8-amino-3-[(2S)-1-[4-[[1-[2-methyl-4-(pyridin-2-ylcarbamoyl)phenyl]-3-[(2S)-1-prop-2-enoylpiperidin-2-yl]imidazo[1,5-a]pyrazin-8-yl]amino]but-2-ynoyl]piperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-2-fluoro-N-(4-propyl-2-pyridinyl)benzamide
PubChem CID144831973
Molecular FormulaC57H55FN14O4
Molecular Weight1019.16 g/mol
Exact Mass1018.45
IUPAC Name4-[8-amino-3-[(2S)-1-[4-[[1-[2-methyl-4-(pyridin-2-ylcarbamoyl)phenyl]-3-[(2S)-1-prop-2-enoylpiperidin-2-yl]imidazo[1,5-a]pyrazin-8-yl]amino]but-2-ynoyl]piperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-2-fluoro-N-(4-propyl-2-pyridinyl)benzamide
SMILESC=CC(=O)N1CCCC[C@H]1c1nc(-c2ccc(C(=O)Nc3ccccn3)cc2C)c2c(NCC#CC(=O)N3CCCC[C@H]3c3nc(-c4ccc(C(=O)Nc5cc(CCC)ccn5)c(F)c4)c4c(N)nccn34)nccn12
InChIInChI=1S/C57H55FN14O4/c1-4-13-36-22-25-61-45(33-36)66-57(76)40-21-18-37(34-41(40)58)48-50-52(59)62-26-30-71(50)54(67-48)43-15-8-11-29-70(43)47(74)17-12-24-63-53-51-49(39-20-19-38(32-35(39)3)56(75)65-44-16-6-9-23-60-44)68-55(72(51)31-27-64-53)42-14-7-10-28-69(42)46(73)5-2/h5-6,9,16,18-23,25-27,30-34,42-43H,2,4,7-8,10-11,13-15,24,28-29H2,1,3H3,(H2,59,62)(H,63,64)(H,60,65,75)(H,61,66,76)/t42-,43-/m0/s1
InChIKeyWZVAWNAIAWYSTH-MJPWBCPGSA-N
XLogP8.79
TPSA223.03 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds13
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001019.16
LogP ≤ 58.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 4-[8-amino-3-[(2S)-1-[4-[[1-[2-methyl-4-(pyridin-2-ylcarbamoyl)phenyl]-3-[(2S)-1-prop-2-enoylpiperidin-2-yl]imidazo[1,5-a]pyrazin-8-yl]amino]but-2-ynoyl]piperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-2-fluoro-N-(4-propyl-2-pyridinyl)benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[8-amino-3-[(2S)-1-[4-[[1-[2-methyl-4-(pyridin-2-ylcarbamoyl)phenyl]-3-[(2S)-1-prop-2-enoylpiperidin-2-yl]imidazo[1,5-a]pyrazin-8-yl]amino]but-2-ynoyl]piperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-2-fluoro-N-(4-propyl-2-pyridinyl)benzamide?
The IUPAC name of 4-[8-amino-3-[(2S)-1-[4-[[1-[2-methyl-4-(pyridin-2-ylcarbamoyl)phenyl]-3-[(2S)-1-prop-2-enoylpiperidin-2-yl]imidazo[1,5-a]pyrazin-8-yl]amino]but-2-ynoyl]piperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-2-fluoro-N-(4-propyl-2-pyridinyl)benzamide (CID 144831973) is 4-[8-amino-3-[(2S)-1-[4-[[1-[2-methyl-4-(pyridin-2-ylcarbamoyl)phenyl]-3-[(2S)-1-prop-2-enoylpiperidin-2-yl]imidazo[1,5-a]pyrazin-8-yl]amino]but-2-ynoyl]piperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-2-fluoro-N-(4-propyl-2-pyridinyl)benzamide.
What is the SMILES notation for 4-[8-amino-3-[(2S)-1-[4-[[1-[2-methyl-4-(pyridin-2-ylcarbamoyl)phenyl]-3-[(2S)-1-prop-2-enoylpiperidin-2-yl]imidazo[1,5-a]pyrazin-8-yl]amino]but-2-ynoyl]piperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-2-fluoro-N-(4-propyl-2-pyridinyl)benzamide?
The canonical SMILES for 4-[8-amino-3-[(2S)-1-[4-[[1-[2-methyl-4-(pyridin-2-ylcarbamoyl)phenyl]-3-[(2S)-1-prop-2-enoylpiperidin-2-yl]imidazo[1,5-a]pyrazin-8-yl]amino]but-2-ynoyl]piperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-2-fluoro-N-(4-propyl-2-pyridinyl)benzamide is C=CC(=O)N1CCCC[C@H]1c1nc(-c2ccc(C(=O)Nc3ccccn3)cc2C)c2c(NCC#CC(=O)N3CCCC[C@H]3c3nc(-c4ccc(C(=O)Nc5cc(CCC)ccn5)c(F)c4)c4c(N)nccn34)nccn12.
What is the InChIKey of 4-[8-amino-3-[(2S)-1-[4-[[1-[2-methyl-4-(pyridin-2-ylcarbamoyl)phenyl]-3-[(2S)-1-prop-2-enoylpiperidin-2-yl]imidazo[1,5-a]pyrazin-8-yl]amino]but-2-ynoyl]piperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-2-fluoro-N-(4-propyl-2-pyridinyl)benzamide?
The InChIKey is WZVAWNAIAWYSTH-MJPWBCPGSA-N. The full InChI is InChI=1S/C57H55FN14O4/c1-4-13-36-22-25-61-45(33-36)66-57(76)40-21-18-37(34-41(40)58)48-50-52(59)62-26-30-71(50)54(67-48)43-15-8-11-29-70(43)47(74)17-12-24-63-53-51-49(39-20-19-38(32-35(39)3)56(75)65-44-16-6-9-23-60-44)68-55(72(51)31-27-64-53)42-14-7-10-28-69(42)46(73)5-2/h5-6,9,16,18-23,25-27,30-34,42-43H,2,4,7-8,10-11,13-15,24,28-29H2,1,3H3,(H2,59,62)(H,63,64)(H,60,65,75)(H,61,66,76)/t42-,43-/m0/s1.
What are the key properties of 4-[8-amino-3-[(2S)-1-[4-[[1-[2-methyl-4-(pyridin-2-ylcarbamoyl)phenyl]-3-[(2S)-1-prop-2-enoylpiperidin-2-yl]imidazo[1,5-a]pyrazin-8-yl]amino]but-2-ynoyl]piperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-2-fluoro-N-(4-propyl-2-pyridinyl)benzamide?
4-[8-amino-3-[(2S)-1-[4-[[1-[2-methyl-4-(pyridin-2-ylcarbamoyl)phenyl]-3-[(2S)-1-prop-2-enoylpiperidin-2-yl]imidazo[1,5-a]pyrazin-8-yl]amino]but-2-ynoyl]piperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-2-fluoro-N-(4-propyl-2-pyridinyl)benzamide has a molecular weight of 1019.16 g/mol, XLogP of 8.79, 13 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-amino-3-[(2S)-1-[4-[[1-[2-methyl-4-(pyridin-2-ylcarbamoyl)phenyl]-3-[(2S)-1-prop-2-enoylpiperidin-2-yl]imidazo[1,5-a]pyrazin-8-yl]amino]but-2-ynoyl]piperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-2-fluoro-N-(4-propyl-2-pyridinyl)benzamide is sourced from PubChem (CID 144831973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).