tert-butyl 7-cyano-3-(hydroxymethyl)-3-methyl-5-[2-[(5-methyl-6-oxo-4,7-dihydropyrazolo[1,5-a]pyrazin-2-yl)amino]pyrimidin-4-yl]-2H-indole-1-carboxylate

C27H30N8O4 — CID 138580428

About tert-butyl 7-cyano-3-(hydroxymethyl)-3-methyl-5-[2-[(5-methyl-6-oxo-4,7-dihydropyrazolo[1,5-a]pyrazin-2-yl)amino]pyrimidin-4-yl]-2H-indole-1-carboxylate

tert-butyl 7-cyano-3-(hydroxymethyl)-3-methyl-5-[2-[(5-methyl-6-oxo-4,7-dihydropyrazolo[1,5-a]pyrazin-2-yl)amino]pyrimidin-4-yl]-2H-indole-1-carboxylate (PubChem CID 138580428) has the molecular formula C27H30N8O4 and a molecular weight of 530.59 g/mol. Its IUPAC name is tert-butyl 7-cyano-3-(hydroxymethyl)-3-methyl-5-[2-[(5-methyl-6-oxo-4,7-dihydropyrazolo[1,5-a]pyrazin-2-yl)amino]pyrimidin-4-yl]-2H-indole-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 7-cyano-3-(hydroxymethyl)-3-methyl-5-[2-[(5-methyl-6-oxo-4,7-dihydropyrazolo[1,5-a]pyrazin-2-yl)amino]pyrimidin-4-yl]-2H-indole-1-carboxylate
• PubChem CID: 138580428
• Molecular Formula: C27H30N8O4
• Molecular Weight: 530.59 g/mol
• Exact Mass: 530.24
• IUPAC Name: tert-butyl 7-cyano-3-(hydroxymethyl)-3-methyl-5-[2-[(5-methyl-6-oxo-4,7-dihydropyrazolo[1,5-a]pyrazin-2-yl)amino]pyrimidin-4-yl]-2H-indole-1-carboxylate
• SMILES: CN1Cc2cc(Nc3nccc(-c4cc(C#N)c5c(c4)C(C)(CO)CN5C(=O)OC(C)(C)C)n3)nn2CC1=O
• InChI: InChI=1S/C27H30N8O4/c1-26(2,3)39-25(38)34-14-27(4,15-36)19-9-16(8-17(11-28)23(19)34)20-6-7-29-24(30-20)31-21-10-18-12-33(5)22(37)13-35(18)32-21/h6-10,36H,12-15H2,1-5H3,(H,29,30,31,32)
• InChIKey: JILNNDDTUSGZKE-UHFFFAOYSA-N
• XLogP: 2.93
• TPSA: 149.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.59
LogP ≤ 5	2.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-cyano-3-(hydroxymethyl)-3-methyl-5-[2-[(5-methyl-6-oxo-4,7-dihydropyrazolo[1,5-a]pyrazin-2-yl)amino]pyrimidin-4-yl]-2H-indole-1-carboxylate?

The IUPAC name of tert-butyl 7-cyano-3-(hydroxymethyl)-3-methyl-5-[2-[(5-methyl-6-oxo-4,7-dihydropyrazolo[1,5-a]pyrazin-2-yl)amino]pyrimidin-4-yl]-2H-indole-1-carboxylate (CID 138580428) is tert-butyl 7-cyano-3-(hydroxymethyl)-3-methyl-5-[2-[(5-methyl-6-oxo-4,7-dihydropyrazolo[1,5-a]pyrazin-2-yl)amino]pyrimidin-4-yl]-2H-indole-1-carboxylate.

What is the SMILES notation for tert-butyl 7-cyano-3-(hydroxymethyl)-3-methyl-5-[2-[(5-methyl-6-oxo-4,7-dihydropyrazolo[1,5-a]pyrazin-2-yl)amino]pyrimidin-4-yl]-2H-indole-1-carboxylate?

The canonical SMILES for tert-butyl 7-cyano-3-(hydroxymethyl)-3-methyl-5-[2-[(5-methyl-6-oxo-4,7-dihydropyrazolo[1,5-a]pyrazin-2-yl)amino]pyrimidin-4-yl]-2H-indole-1-carboxylate is CN1Cc2cc(Nc3nccc(-c4cc(C#N)c5c(c4)C(C)(CO)CN5C(=O)OC(C)(C)C)n3)nn2CC1=O.

What is the InChIKey of tert-butyl 7-cyano-3-(hydroxymethyl)-3-methyl-5-[2-[(5-methyl-6-oxo-4,7-dihydropyrazolo[1,5-a]pyrazin-2-yl)amino]pyrimidin-4-yl]-2H-indole-1-carboxylate?

The InChIKey is JILNNDDTUSGZKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N8O4/c1-26(2,3)39-25(38)34-14-27(4,15-36)19-9-16(8-17(11-28)23(19)34)20-6-7-29-24(30-20)31-21-10-18-12-33(5)22(37)13-35(18)32-21/h6-10,36H,12-15H2,1-5H3,(H,29,30,31,32).

What are the key properties of tert-butyl 7-cyano-3-(hydroxymethyl)-3-methyl-5-[2-[(5-methyl-6-oxo-4,7-dihydropyrazolo[1,5-a]pyrazin-2-yl)amino]pyrimidin-4-yl]-2H-indole-1-carboxylate?

tert-butyl 7-cyano-3-(hydroxymethyl)-3-methyl-5-[2-[(5-methyl-6-oxo-4,7-dihydropyrazolo[1,5-a]pyrazin-2-yl)amino]pyrimidin-4-yl]-2H-indole-1-carboxylate has a molecular weight of 530.59 g/mol, XLogP of 2.93, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 7-cyano-3-(hydroxymethyl)-3-methyl-5-[2-[(5-methyl-6-oxo-4,7-dihydropyrazolo[1,5-a]pyrazin-2-yl)amino]pyrimidin-4-yl]-2H-indole-1-carboxylate is sourced from PubChem (CID 138580428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).