tert-butyl 4-[4-amino-3-[3-chloro-6-(cyclopropylcarbamoyl)-1H-indol-2-yl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate

C27H31ClN8O3 — CID 138522621

About tert-butyl 4-[4-amino-3-[3-chloro-6-(cyclopropylcarbamoyl)-1H-indol-2-yl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate

tert-butyl 4-[4-amino-3-[3-chloro-6-(cyclopropylcarbamoyl)-1H-indol-2-yl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate (PubChem CID 138522621) has the molecular formula C27H31ClN8O3 and a molecular weight of 551.05 g/mol. Its IUPAC name is tert-butyl 4-[4-amino-3-[3-chloro-6-(cyclopropylcarbamoyl)-1H-indol-2-yl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[4-amino-3-[3-chloro-6-(cyclopropylcarbamoyl)-1H-indol-2-yl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate
• PubChem CID: 138522621
• Molecular Formula: C27H31ClN8O3
• Molecular Weight: 551.05 g/mol
• Exact Mass: 550.22
• IUPAC Name: tert-butyl 4-[4-amino-3-[3-chloro-6-(cyclopropylcarbamoyl)-1H-indol-2-yl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC(n2nc(-c3[nH]c4cc(C(=O)NC5CC5)ccc4c3Cl)c3c(N)ncnc32)CC1
• InChI: InChI=1S/C27H31ClN8O3/c1-27(2,3)39-26(38)35-10-8-16(9-11-35)36-24-19(23(29)30-13-31-24)21(34-36)22-20(28)17-7-4-14(12-18(17)33-22)25(37)32-15-5-6-15/h4,7,12-13,15-16,33H,5-6,8-11H2,1-3H3,(H,32,37)(H2,29,30,31)
• InChIKey: KYXJIZLQDZNKFT-UHFFFAOYSA-N
• XLogP: 4.67
• TPSA: 144.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.05
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-amino-3-[3-chloro-6-(cyclopropylcarbamoyl)-1H-indol-2-yl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[4-amino-3-[3-chloro-6-(cyclopropylcarbamoyl)-1H-indol-2-yl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate (CID 138522621) is tert-butyl 4-[4-amino-3-[3-chloro-6-(cyclopropylcarbamoyl)-1H-indol-2-yl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[4-amino-3-[3-chloro-6-(cyclopropylcarbamoyl)-1H-indol-2-yl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[4-amino-3-[3-chloro-6-(cyclopropylcarbamoyl)-1H-indol-2-yl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(n2nc(-c3[nH]c4cc(C(=O)NC5CC5)ccc4c3Cl)c3c(N)ncnc32)CC1.

What is the InChIKey of tert-butyl 4-[4-amino-3-[3-chloro-6-(cyclopropylcarbamoyl)-1H-indol-2-yl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate?

The InChIKey is KYXJIZLQDZNKFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31ClN8O3/c1-27(2,3)39-26(38)35-10-8-16(9-11-35)36-24-19(23(29)30-13-31-24)21(34-36)22-20(28)17-7-4-14(12-18(17)33-22)25(37)32-15-5-6-15/h4,7,12-13,15-16,33H,5-6,8-11H2,1-3H3,(H,32,37)(H2,29,30,31).

What are the key properties of tert-butyl 4-[4-amino-3-[3-chloro-6-(cyclopropylcarbamoyl)-1H-indol-2-yl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate?

tert-butyl 4-[4-amino-3-[3-chloro-6-(cyclopropylcarbamoyl)-1H-indol-2-yl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate has a molecular weight of 551.05 g/mol, XLogP of 4.67, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[4-amino-3-[3-chloro-6-(cyclopropylcarbamoyl)-1H-indol-2-yl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 138522621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).