(3R)-4-[4-[5-[[6-bromo-3-(1-methylpyrazol-4-yl)-5-[(3R)-piperidin-3-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]pentoxy]phenyl]sulfonyl-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one

C39H45BrN8O5S — CID 159893891

About (3R)-4-[4-[5-[[6-bromo-3-(1-methylpyrazol-4-yl)-5-[(3R)-piperidin-3-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]pentoxy]phenyl]sulfonyl-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one

(3R)-4-[4-[5-[[6-bromo-3-(1-methylpyrazol-4-yl)-5-[(3R)-piperidin-3-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]pentoxy]phenyl]sulfonyl-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one (PubChem CID 159893891) has the molecular formula C39H45BrN8O5S and a molecular weight of 817.81 g/mol. Its IUPAC name is (3R)-4-[4-[5-[[6-bromo-3-(1-methylpyrazol-4-yl)-5-[(3R)-piperidin-3-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]pentoxy]phenyl]sulfonyl-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one.

Molecular Properties

• Compound Name: (3R)-4-[4-[5-[[6-bromo-3-(1-methylpyrazol-4-yl)-5-[(3R)-piperidin-3-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]pentoxy]phenyl]sulfonyl-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one
• PubChem CID: 159893891
• Molecular Formula: C39H45BrN8O5S
• Molecular Weight: 817.81 g/mol
• Exact Mass: 816.24
• IUPAC Name: (3R)-4-[4-[5-[[6-bromo-3-(1-methylpyrazol-4-yl)-5-[(3R)-piperidin-3-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]pentoxy]phenyl]sulfonyl-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one
• SMILES: [C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)CS(=O)(=O)c2ccc(OCCCCCNc3c(Br)c([C@@H]4CCCNC4)nc4c(-c5cnn(C)c5)cnn34)cc2)cc1C
• InChI: InChI=1S/C39H45BrN8O5S/c1-26-19-27(10-15-33(26)41-3)20-34(49)39(2,50)25-54(51,52)31-13-11-30(12-14-31)53-18-7-5-6-17-43-38-35(40)36(28-9-8-16-42-21-28)46-37-32(23-45-48(37)38)29-22-44-47(4)24-29/h10-15,19,22-24,28,42-43,50H,5-9,16-18,20-21,25H2,1-2,4H3/t28-,39+/m1/s1
• InChIKey: RXBPZTLJUDNYIE-DJRZPZLQSA-N
• XLogP: 6.22
• TPSA: 157.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	817.81
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R)-4-[4-[5-[[6-bromo-3-(1-methylpyrazol-4-yl)-5-[(3R)-piperidin-3-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]pentoxy]phenyl]sulfonyl-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one?

The IUPAC name of (3R)-4-[4-[5-[[6-bromo-3-(1-methylpyrazol-4-yl)-5-[(3R)-piperidin-3-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]pentoxy]phenyl]sulfonyl-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one (CID 159893891) is (3R)-4-[4-[5-[[6-bromo-3-(1-methylpyrazol-4-yl)-5-[(3R)-piperidin-3-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]pentoxy]phenyl]sulfonyl-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one.

What is the SMILES notation for (3R)-4-[4-[5-[[6-bromo-3-(1-methylpyrazol-4-yl)-5-[(3R)-piperidin-3-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]pentoxy]phenyl]sulfonyl-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one?

The canonical SMILES for (3R)-4-[4-[5-[[6-bromo-3-(1-methylpyrazol-4-yl)-5-[(3R)-piperidin-3-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]pentoxy]phenyl]sulfonyl-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one is [C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)CS(=O)(=O)c2ccc(OCCCCCNc3c(Br)c([C@@H]4CCCNC4)nc4c(-c5cnn(C)c5)cnn34)cc2)cc1C.

What is the InChIKey of (3R)-4-[4-[5-[[6-bromo-3-(1-methylpyrazol-4-yl)-5-[(3R)-piperidin-3-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]pentoxy]phenyl]sulfonyl-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one?

The InChIKey is RXBPZTLJUDNYIE-DJRZPZLQSA-N. The full InChI is InChI=1S/C39H45BrN8O5S/c1-26-19-27(10-15-33(26)41-3)20-34(49)39(2,50)25-54(51,52)31-13-11-30(12-14-31)53-18-7-5-6-17-43-38-35(40)36(28-9-8-16-42-21-28)46-37-32(23-45-48(37)38)29-22-44-47(4)24-29/h10-15,19,22-24,28,42-43,50H,5-9,16-18,20-21,25H2,1-2,4H3/t28-,39+/m1/s1.

What are the key properties of (3R)-4-[4-[5-[[6-bromo-3-(1-methylpyrazol-4-yl)-5-[(3R)-piperidin-3-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]pentoxy]phenyl]sulfonyl-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one?

(3R)-4-[4-[5-[[6-bromo-3-(1-methylpyrazol-4-yl)-5-[(3R)-piperidin-3-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]pentoxy]phenyl]sulfonyl-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one has a molecular weight of 817.81 g/mol, XLogP of 6.22, 16 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-4-[4-[5-[[6-bromo-3-(1-methylpyrazol-4-yl)-5-[(3R)-piperidin-3-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]pentoxy]phenyl]sulfonyl-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one is sourced from PubChem (CID 159893891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).