4-[3-[(2S)-5-[2-[[4-[3-[(2S)-1-but-2-ynoylpiperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]benzoyl]amino]-4-pyridinyl]-1-prop-2-enoylpiperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide

C53H46N12O4 — CID 142437320

IUPAC4-[3-[(2S)-5-[2-[[4-[3-[(2S)-1-but-2-ynoylpiperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]benzoyl]amino]-4-pyridinyl]-1-prop-2-enoylpiperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide
SMILESC=CC(=O)N1CC(c2ccnc(NC(=O)c3ccc(-c4nc([C@@H]5CCCCN5C(=O)C#CC)n5ccncc45)cc3)c2)CC[C@H]1c1nc(-c2ccc(C(=O)Nc3ccccn3)cc2)c2cnccn12
InChIInChI=1S/C53H46N12O4/c1-3-9-47(67)62-27-8-6-10-40(62)50-60-48(42-31-54-25-28-63(42)50)34-14-18-37(19-15-34)53(69)59-45-30-38(22-24-57-45)39-20-21-41(65(33-39)46(66)4-2)51-61-49(43-32-55-26-29-64(43)51)35-12-16-36(17-13-35)52(68)58-44-11-5-7-23-56-44/h4-5,7,11-19,22-26,28-32,39-41H,2,6,8,10,20-21,27,33H2,1H3,(H,56,58,68)(H,57,59,69)/t39?,40-,41-/m0/s1
InChIKeyWXZCJDVRTOGOBH-YHASFJITSA-N
MW915.03 g/mol
LogP8.11
Rot. Bonds10

About 4-[3-[(2S)-5-[2-[[4-[3-[(2S)-1-but-2-ynoylpiperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]benzoyl]amino]-4-pyridinyl]-1-prop-2-enoylpiperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide

4-[3-[(2S)-5-[2-[[4-[3-[(2S)-1-but-2-ynoylpiperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]benzoyl]amino]-4-pyridinyl]-1-prop-2-enoylpiperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide (PubChem CID 142437320) has the molecular formula C53H46N12O4 and a molecular weight of 915.03 g/mol. Its IUPAC name is 4-[3-[(2S)-5-[2-[[4-[3-[(2S)-1-but-2-ynoylpiperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]benzoyl]amino]-4-pyridinyl]-1-prop-2-enoylpiperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide.

Molecular Properties

Compound Name4-[3-[(2S)-5-[2-[[4-[3-[(2S)-1-but-2-ynoylpiperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]benzoyl]amino]-4-pyridinyl]-1-prop-2-enoylpiperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide
PubChem CID142437320
Molecular FormulaC53H46N12O4
Molecular Weight915.03 g/mol
Exact Mass914.38
IUPAC Name4-[3-[(2S)-5-[2-[[4-[3-[(2S)-1-but-2-ynoylpiperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]benzoyl]amino]-4-pyridinyl]-1-prop-2-enoylpiperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide
SMILESC=CC(=O)N1CC(c2ccnc(NC(=O)c3ccc(-c4nc([C@@H]5CCCCN5C(=O)C#CC)n5ccncc45)cc3)c2)CC[C@H]1c1nc(-c2ccc(C(=O)Nc3ccccn3)cc2)c2cnccn12
InChIInChI=1S/C53H46N12O4/c1-3-9-47(67)62-27-8-6-10-40(62)50-60-48(42-31-54-25-28-63(42)50)34-14-18-37(19-15-34)53(69)59-45-30-38(22-24-57-45)39-20-21-41(65(33-39)46(66)4-2)51-61-49(43-32-55-26-29-64(43)51)35-12-16-36(17-13-35)52(68)58-44-11-5-7-23-56-44/h4-5,7,11-19,22-26,28-32,39-41H,2,6,8,10,20-21,27,33H2,1H3,(H,56,58,68)(H,57,59,69)/t39?,40-,41-/m0/s1
InChIKeyWXZCJDVRTOGOBH-YHASFJITSA-N
XLogP8.11
TPSA184.98 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500915.03
LogP ≤ 58.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 4-[3-[(2S)-5-[2-[[4-[3-[(2S)-1-but-2-ynoylpiperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]benzoyl]amino]-4-pyridinyl]-1-prop-2-enoylpiperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[(2S)-5-[2-[[4-[3-[(2S)-1-but-2-ynoylpiperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]benzoyl]amino]-4-pyridinyl]-1-prop-2-enoylpiperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide?
The IUPAC name of 4-[3-[(2S)-5-[2-[[4-[3-[(2S)-1-but-2-ynoylpiperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]benzoyl]amino]-4-pyridinyl]-1-prop-2-enoylpiperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide (CID 142437320) is 4-[3-[(2S)-5-[2-[[4-[3-[(2S)-1-but-2-ynoylpiperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]benzoyl]amino]-4-pyridinyl]-1-prop-2-enoylpiperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide.
What is the SMILES notation for 4-[3-[(2S)-5-[2-[[4-[3-[(2S)-1-but-2-ynoylpiperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]benzoyl]amino]-4-pyridinyl]-1-prop-2-enoylpiperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide?
The canonical SMILES for 4-[3-[(2S)-5-[2-[[4-[3-[(2S)-1-but-2-ynoylpiperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]benzoyl]amino]-4-pyridinyl]-1-prop-2-enoylpiperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide is C=CC(=O)N1CC(c2ccnc(NC(=O)c3ccc(-c4nc([C@@H]5CCCCN5C(=O)C#CC)n5ccncc45)cc3)c2)CC[C@H]1c1nc(-c2ccc(C(=O)Nc3ccccn3)cc2)c2cnccn12.
What is the InChIKey of 4-[3-[(2S)-5-[2-[[4-[3-[(2S)-1-but-2-ynoylpiperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]benzoyl]amino]-4-pyridinyl]-1-prop-2-enoylpiperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide?
The InChIKey is WXZCJDVRTOGOBH-YHASFJITSA-N. The full InChI is InChI=1S/C53H46N12O4/c1-3-9-47(67)62-27-8-6-10-40(62)50-60-48(42-31-54-25-28-63(42)50)34-14-18-37(19-15-34)53(69)59-45-30-38(22-24-57-45)39-20-21-41(65(33-39)46(66)4-2)51-61-49(43-32-55-26-29-64(43)51)35-12-16-36(17-13-35)52(68)58-44-11-5-7-23-56-44/h4-5,7,11-19,22-26,28-32,39-41H,2,6,8,10,20-21,27,33H2,1H3,(H,56,58,68)(H,57,59,69)/t39?,40-,41-/m0/s1.
What are the key properties of 4-[3-[(2S)-5-[2-[[4-[3-[(2S)-1-but-2-ynoylpiperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]benzoyl]amino]-4-pyridinyl]-1-prop-2-enoylpiperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide?
4-[3-[(2S)-5-[2-[[4-[3-[(2S)-1-but-2-ynoylpiperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]benzoyl]amino]-4-pyridinyl]-1-prop-2-enoylpiperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide has a molecular weight of 915.03 g/mol, XLogP of 8.11, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(2S)-5-[2-[[4-[3-[(2S)-1-but-2-ynoylpiperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]benzoyl]amino]-4-pyridinyl]-1-prop-2-enoylpiperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide is sourced from PubChem (CID 142437320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).