(2R)-2-amino-4-[3-[1-[3-[4-[[6-[3-(aminomethyl)thiophen-2-yl]-3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]imidazol-4-yl]pyrazol-4-yl]-8-[(3-methyl-1,2-thiazol-5-yl)amino]imidazo[1,2-a]pyrazin-6-yl]butan-1-ol

C41H39N17OS2 — CID 143465142

About (2R)-2-amino-4-[3-[1-[3-[4-[[6-[3-(aminomethyl)thiophen-2-yl]-3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]imidazol-4-yl]pyrazol-4-yl]-8-[(3-methyl-1,2-thiazol-5-yl)amino]imidazo[1,2-a]pyrazin-6-yl]butan-1-ol

(2R)-2-amino-4-[3-[1-[3-[4-[[6-[3-(aminomethyl)thiophen-2-yl]-3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]imidazol-4-yl]pyrazol-4-yl]-8-[(3-methyl-1,2-thiazol-5-yl)amino]imidazo[1,2-a]pyrazin-6-yl]butan-1-ol (PubChem CID 143465142) has the molecular formula C41H39N17OS2 and a molecular weight of 850.02 g/mol. Its IUPAC name is (2R)-2-amino-4-[3-[1-[3-[4-[[6-[3-(aminomethyl)thiophen-2-yl]-3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]imidazol-4-yl]pyrazol-4-yl]-8-[(3-methyl-1,2-thiazol-5-yl)amino]imidazo[1,2-a]pyrazin-6-yl]butan-1-ol.

Molecular Properties

• Compound Name: (2R)-2-amino-4-[3-[1-[3-[4-[[6-[3-(aminomethyl)thiophen-2-yl]-3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]imidazol-4-yl]pyrazol-4-yl]-8-[(3-methyl-1,2-thiazol-5-yl)amino]imidazo[1,2-a]pyrazin-6-yl]butan-1-ol
• PubChem CID: 143465142
• Molecular Formula: C41H39N17OS2
• Molecular Weight: 850.02 g/mol
• Exact Mass: 849.30
• IUPAC Name: (2R)-2-amino-4-[3-[1-[3-[4-[[6-[3-(aminomethyl)thiophen-2-yl]-3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]imidazol-4-yl]pyrazol-4-yl]-8-[(3-methyl-1,2-thiazol-5-yl)amino]imidazo[1,2-a]pyrazin-6-yl]butan-1-ol
• SMILES: Cc1cc(Nc2nc(CC[C@@H](N)CO)cn3c(-c4cnn(-c5cncn5-c5ccc(Nc6nc(-c7sccc7CN)cn7c(-c8cnn(C)c8)cnc67)cc5)c4)cnc23)sn1
• InChI: InChI=1S/C41H39N17OS2/c1-24-11-35(61-53-24)52-39-41-46-16-34(55(41)20-30(50-39)4-3-28(43)22-59)27-14-48-58(19-27)36-17-44-23-57(36)31-7-5-29(6-8-31)49-38-40-45-15-33(26-13-47-54(2)18-26)56(40)21-32(51-38)37-25(12-42)9-10-60-37/h5-11,13-21,23,28,59H,3-4,12,22,42-43H2,1-2H3,(H,49,51)(H,50,52)/t28-/m1/s1
• InChIKey: BCARTPLUVKDBDW-MUUNZHRXSA-N
• XLogP: 5.90
• TPSA: 223.06 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 20
• Rotatable Bonds: 14
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	850.02
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	20

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-4-[3-[1-[3-[4-[[6-[3-(aminomethyl)thiophen-2-yl]-3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]imidazol-4-yl]pyrazol-4-yl]-8-[(3-methyl-1,2-thiazol-5-yl)amino]imidazo[1,2-a]pyrazin-6-yl]butan-1-ol?

The IUPAC name of (2R)-2-amino-4-[3-[1-[3-[4-[[6-[3-(aminomethyl)thiophen-2-yl]-3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]imidazol-4-yl]pyrazol-4-yl]-8-[(3-methyl-1,2-thiazol-5-yl)amino]imidazo[1,2-a]pyrazin-6-yl]butan-1-ol (CID 143465142) is (2R)-2-amino-4-[3-[1-[3-[4-[[6-[3-(aminomethyl)thiophen-2-yl]-3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]imidazol-4-yl]pyrazol-4-yl]-8-[(3-methyl-1,2-thiazol-5-yl)amino]imidazo[1,2-a]pyrazin-6-yl]butan-1-ol.

What is the SMILES notation for (2R)-2-amino-4-[3-[1-[3-[4-[[6-[3-(aminomethyl)thiophen-2-yl]-3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]imidazol-4-yl]pyrazol-4-yl]-8-[(3-methyl-1,2-thiazol-5-yl)amino]imidazo[1,2-a]pyrazin-6-yl]butan-1-ol?

The canonical SMILES for (2R)-2-amino-4-[3-[1-[3-[4-[[6-[3-(aminomethyl)thiophen-2-yl]-3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]imidazol-4-yl]pyrazol-4-yl]-8-[(3-methyl-1,2-thiazol-5-yl)amino]imidazo[1,2-a]pyrazin-6-yl]butan-1-ol is Cc1cc(Nc2nc(CC[C@@H](N)CO)cn3c(-c4cnn(-c5cncn5-c5ccc(Nc6nc(-c7sccc7CN)cn7c(-c8cnn(C)c8)cnc67)cc5)c4)cnc23)sn1.

What is the InChIKey of (2R)-2-amino-4-[3-[1-[3-[4-[[6-[3-(aminomethyl)thiophen-2-yl]-3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]imidazol-4-yl]pyrazol-4-yl]-8-[(3-methyl-1,2-thiazol-5-yl)amino]imidazo[1,2-a]pyrazin-6-yl]butan-1-ol?

The InChIKey is BCARTPLUVKDBDW-MUUNZHRXSA-N. The full InChI is InChI=1S/C41H39N17OS2/c1-24-11-35(61-53-24)52-39-41-46-16-34(55(41)20-30(50-39)4-3-28(43)22-59)27-14-48-58(19-27)36-17-44-23-57(36)31-7-5-29(6-8-31)49-38-40-45-15-33(26-13-47-54(2)18-26)56(40)21-32(51-38)37-25(12-42)9-10-60-37/h5-11,13-21,23,28,59H,3-4,12,22,42-43H2,1-2H3,(H,49,51)(H,50,52)/t28-/m1/s1.

What are the key properties of (2R)-2-amino-4-[3-[1-[3-[4-[[6-[3-(aminomethyl)thiophen-2-yl]-3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]imidazol-4-yl]pyrazol-4-yl]-8-[(3-methyl-1,2-thiazol-5-yl)amino]imidazo[1,2-a]pyrazin-6-yl]butan-1-ol?

(2R)-2-amino-4-[3-[1-[3-[4-[[6-[3-(aminomethyl)thiophen-2-yl]-3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]imidazol-4-yl]pyrazol-4-yl]-8-[(3-methyl-1,2-thiazol-5-yl)amino]imidazo[1,2-a]pyrazin-6-yl]butan-1-ol has a molecular weight of 850.02 g/mol, XLogP of 5.90, 14 rotatable bonds, 5 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-amino-4-[3-[1-[3-[4-[[6-[3-(aminomethyl)thiophen-2-yl]-3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]imidazol-4-yl]pyrazol-4-yl]-8-[(3-methyl-1,2-thiazol-5-yl)amino]imidazo[1,2-a]pyrazin-6-yl]butan-1-ol is sourced from PubChem (CID 143465142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).