2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-3-chloro-N-[1-(2-morpholin-4-ylethyl)pyrazol-3-yl]-1H-indole-6-carboxamide

C27H31ClN10O2 — CID 138522614

About 2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-3-chloro-N-[1-(2-morpholin-4-ylethyl)pyrazol-3-yl]-1H-indole-6-carboxamide

2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-3-chloro-N-[1-(2-morpholin-4-ylethyl)pyrazol-3-yl]-1H-indole-6-carboxamide (PubChem CID 138522614) has the molecular formula C27H31ClN10O2 and a molecular weight of 563.07 g/mol. Its IUPAC name is 2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-3-chloro-N-[1-(2-morpholin-4-ylethyl)pyrazol-3-yl]-1H-indole-6-carboxamide.

Molecular Properties

• Compound Name: 2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-3-chloro-N-[1-(2-morpholin-4-ylethyl)pyrazol-3-yl]-1H-indole-6-carboxamide
• PubChem CID: 138522614
• Molecular Formula: C27H31ClN10O2
• Molecular Weight: 563.07 g/mol
• Exact Mass: 562.23
• IUPAC Name: 2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-3-chloro-N-[1-(2-morpholin-4-ylethyl)pyrazol-3-yl]-1H-indole-6-carboxamide
• SMILES: CC(C)(C)n1nc(-c2[nH]c3cc(C(=O)Nc4ccn(CCN5CCOCC5)n4)ccc3c2Cl)c2c(N)ncnc21
• InChI: InChI=1S/C27H31ClN10O2/c1-27(2,3)38-25-20(24(29)30-15-31-25)22(35-38)23-21(28)17-5-4-16(14-18(17)32-23)26(39)33-19-6-7-37(34-19)9-8-36-10-12-40-13-11-36/h4-7,14-15,32H,8-13H2,1-3H3,(H2,29,30,31)(H,33,34,39)
• InChIKey: XEDLQHAQDJOFQI-UHFFFAOYSA-N
• XLogP: 3.75
• TPSA: 144.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.07
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-3-chloro-N-[1-(2-morpholin-4-ylethyl)pyrazol-3-yl]-1H-indole-6-carboxamide?

The IUPAC name of 2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-3-chloro-N-[1-(2-morpholin-4-ylethyl)pyrazol-3-yl]-1H-indole-6-carboxamide (CID 138522614) is 2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-3-chloro-N-[1-(2-morpholin-4-ylethyl)pyrazol-3-yl]-1H-indole-6-carboxamide.

What is the SMILES notation for 2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-3-chloro-N-[1-(2-morpholin-4-ylethyl)pyrazol-3-yl]-1H-indole-6-carboxamide?

The canonical SMILES for 2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-3-chloro-N-[1-(2-morpholin-4-ylethyl)pyrazol-3-yl]-1H-indole-6-carboxamide is CC(C)(C)n1nc(-c2[nH]c3cc(C(=O)Nc4ccn(CCN5CCOCC5)n4)ccc3c2Cl)c2c(N)ncnc21.

What is the InChIKey of 2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-3-chloro-N-[1-(2-morpholin-4-ylethyl)pyrazol-3-yl]-1H-indole-6-carboxamide?

The InChIKey is XEDLQHAQDJOFQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31ClN10O2/c1-27(2,3)38-25-20(24(29)30-15-31-25)22(35-38)23-21(28)17-5-4-16(14-18(17)32-23)26(39)33-19-6-7-37(34-19)9-8-36-10-12-40-13-11-36/h4-7,14-15,32H,8-13H2,1-3H3,(H2,29,30,31)(H,33,34,39).

What are the key properties of 2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-3-chloro-N-[1-(2-morpholin-4-ylethyl)pyrazol-3-yl]-1H-indole-6-carboxamide?

2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-3-chloro-N-[1-(2-morpholin-4-ylethyl)pyrazol-3-yl]-1H-indole-6-carboxamide has a molecular weight of 563.07 g/mol, XLogP of 3.75, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-3-chloro-N-[1-(2-morpholin-4-ylethyl)pyrazol-3-yl]-1H-indole-6-carboxamide is sourced from PubChem (CID 138522614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).