4-[8-amino-3-[(2S)-1-[(E)-4-methoxybut-2-enoyl]piperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-2-methoxy-N-(4-propyl-2-pyridinyl)benzamide

About 4-[8-amino-3-[(2S)-1-[(E)-4-methoxybut-2-enoyl]piperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-2-methoxy-N-(4-propyl-2-pyridinyl)benzamide

4-[8-amino-3-[(2S)-1-[(E)-4-methoxybut-2-enoyl]piperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-2-methoxy-N-(4-propyl-2-pyridinyl)benzamide (PubChem CID 90186194) has the molecular formula C32H37N7O4 and a molecular weight of 583.69 g/mol. Its IUPAC name is 4-[8-amino-3-[(2S)-1-[(E)-4-methoxybut-2-enoyl]piperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-2-methoxy-N-(4-propyl-2-pyridinyl)benzamide.

Molecular Properties

Compound Name	4-[8-amino-3-[(2S)-1-[(E)-4-methoxybut-2-enoyl]piperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-2-methoxy-N-(4-propyl-2-pyridinyl)benzamide
PubChem CID	90186194
Molecular Formula	C32H37N7O4
Molecular Weight	583.69 g/mol
Exact Mass	583.29
IUPAC Name	4-[8-amino-3-[(2S)-1-[(E)-4-methoxybut-2-enoyl]piperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-2-methoxy-N-(4-propyl-2-pyridinyl)benzamide
SMILES	CCCc1ccnc(NC(=O)c2ccc(-c3nc([C@@H]4CCCCN4C(=O)/C=C/COC)n4ccnc(N)c34)cc2OC)c1
InChI	InChI=1S/C32H37N7O4/c1-4-8-21-13-14-34-26(19-21)36-32(41)23-12-11-22(20-25(23)43-3)28-29-30(33)35-15-17-39(29)31(37-28)24-9-5-6-16-38(24)27(40)10-7-18-42-2/h7,10-15,17,19-20,24H,4-6,8-9,16,18H2,1-3H3,(H2,33,35)(H,34,36,41)/b10-7+/t24-/m0/s1
InChIKey	UKHBCVGWJMWXED-REXAPNPKSA-N
XLogP	4.84
TPSA	136.97 Å²
H-Bond Donors	2
H-Bond Acceptors	9
Rotatable Bonds	10
Heavy Atoms	43
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.69
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 4-[8-amino-3-[(2S)-1-[(E)-4-methoxybut-2-enoyl]piperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-2-methoxy-N-(4-propyl-2-pyridinyl)benzamide?

The IUPAC name of 4-[8-amino-3-[(2S)-1-[(E)-4-methoxybut-2-enoyl]piperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-2-methoxy-N-(4-propyl-2-pyridinyl)benzamide (CID 90186194) is 4-[8-amino-3-[(2S)-1-[(E)-4-methoxybut-2-enoyl]piperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-2-methoxy-N-(4-propyl-2-pyridinyl)benzamide.

What is the SMILES notation for 4-[8-amino-3-[(2S)-1-[(E)-4-methoxybut-2-enoyl]piperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-2-methoxy-N-(4-propyl-2-pyridinyl)benzamide?

The canonical SMILES for 4-[8-amino-3-[(2S)-1-[(E)-4-methoxybut-2-enoyl]piperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-2-methoxy-N-(4-propyl-2-pyridinyl)benzamide is CCCc1ccnc(NC(=O)c2ccc(-c3nc([C@@H]4CCCCN4C(=O)/C=C/COC)n4ccnc(N)c34)cc2OC)c1.

What is the InChIKey of 4-[8-amino-3-[(2S)-1-[(E)-4-methoxybut-2-enoyl]piperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-2-methoxy-N-(4-propyl-2-pyridinyl)benzamide?

The InChIKey is UKHBCVGWJMWXED-REXAPNPKSA-N. The full InChI is InChI=1S/C32H37N7O4/c1-4-8-21-13-14-34-26(19-21)36-32(41)23-12-11-22(20-25(23)43-3)28-29-30(33)35-15-17-39(29)31(37-28)24-9-5-6-16-38(24)27(40)10-7-18-42-2/h7,10-15,17,19-20,24H,4-6,8-9,16,18H2,1-3H3,(H2,33,35)(H,34,36,41)/b10-7+/t24-/m0/s1.

What are the key properties of 4-[8-amino-3-[(2S)-1-[(E)-4-methoxybut-2-enoyl]piperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-2-methoxy-N-(4-propyl-2-pyridinyl)benzamide?

4-[8-amino-3-[(2S)-1-[(E)-4-methoxybut-2-enoyl]piperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-2-methoxy-N-(4-propyl-2-pyridinyl)benzamide has a molecular weight of 583.69 g/mol, XLogP of 4.84, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[8-amino-3-[(2S)-1-[(E)-4-methoxybut-2-enoyl]piperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-2-methoxy-N-(4-propyl-2-pyridinyl)benzamide is sourced from PubChem (CID 90186194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).