tert-butyl 2-(1,3-benzothiazol-2-yl)-6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]indole-1-carboxylate

C31H25N7O2S — CID 139474968

About tert-butyl 2-(1,3-benzothiazol-2-yl)-6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]indole-1-carboxylate

tert-butyl 2-(1,3-benzothiazol-2-yl)-6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]indole-1-carboxylate (PubChem CID 139474968) has the molecular formula C31H25N7O2S and a molecular weight of 559.66 g/mol. Its IUPAC name is tert-butyl 2-(1,3-benzothiazol-2-yl)-6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]indole-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-(1,3-benzothiazol-2-yl)-6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]indole-1-carboxylate
• PubChem CID: 139474968
• Molecular Formula: C31H25N7O2S
• Molecular Weight: 559.66 g/mol
• Exact Mass: 559.18
• IUPAC Name: tert-butyl 2-(1,3-benzothiazol-2-yl)-6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]indole-1-carboxylate
• SMILES: CC(C)(C)OC(=O)n1c(-c2nc3ccccc3s2)cc2ccc(-c3nccc(Nc4ccc5[nH]ncc5c4)n3)cc21
• InChI: InChI=1S/C31H25N7O2S/c1-31(2,3)40-30(39)38-24-16-19(9-8-18(24)15-25(38)29-35-23-6-4-5-7-26(23)41-29)28-32-13-12-27(36-28)34-21-10-11-22-20(14-21)17-33-37-22/h4-17H,1-3H3,(H,33,37)(H,32,34,36)
• InChIKey: ADHSBRJMLKLBSI-UHFFFAOYSA-N
• XLogP: 7.78
• TPSA: 110.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.66
LogP ≤ 5	7.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(1,3-benzothiazol-2-yl)-6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]indole-1-carboxylate?

The IUPAC name of tert-butyl 2-(1,3-benzothiazol-2-yl)-6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]indole-1-carboxylate (CID 139474968) is tert-butyl 2-(1,3-benzothiazol-2-yl)-6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]indole-1-carboxylate.

What is the SMILES notation for tert-butyl 2-(1,3-benzothiazol-2-yl)-6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]indole-1-carboxylate?

The canonical SMILES for tert-butyl 2-(1,3-benzothiazol-2-yl)-6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]indole-1-carboxylate is CC(C)(C)OC(=O)n1c(-c2nc3ccccc3s2)cc2ccc(-c3nccc(Nc4ccc5[nH]ncc5c4)n3)cc21.

What is the InChIKey of tert-butyl 2-(1,3-benzothiazol-2-yl)-6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]indole-1-carboxylate?

The InChIKey is ADHSBRJMLKLBSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25N7O2S/c1-31(2,3)40-30(39)38-24-16-19(9-8-18(24)15-25(38)29-35-23-6-4-5-7-26(23)41-29)28-32-13-12-27(36-28)34-21-10-11-22-20(14-21)17-33-37-22/h4-17H,1-3H3,(H,33,37)(H,32,34,36).

What are the key properties of tert-butyl 2-(1,3-benzothiazol-2-yl)-6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]indole-1-carboxylate?

tert-butyl 2-(1,3-benzothiazol-2-yl)-6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]indole-1-carboxylate has a molecular weight of 559.66 g/mol, XLogP of 7.78, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-(1,3-benzothiazol-2-yl)-6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]indole-1-carboxylate is sourced from PubChem (CID 139474968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).