tert-butyl 3-[3-[4-[2-acetamido-4-[[4-(1-cyclopropylindol-3-yl)pyrimidin-2-yl]amino]-5-methoxyphenyl]piperazin-1-yl]azetidin-1-yl]azetidine-1-carboxylate

C39H49N9O4 — CID 164853466

About tert-butyl 3-[3-[4-[2-acetamido-4-[[4-(1-cyclopropylindol-3-yl)pyrimidin-2-yl]amino]-5-methoxyphenyl]piperazin-1-yl]azetidin-1-yl]azetidine-1-carboxylate

tert-butyl 3-[3-[4-[2-acetamido-4-[[4-(1-cyclopropylindol-3-yl)pyrimidin-2-yl]amino]-5-methoxyphenyl]piperazin-1-yl]azetidin-1-yl]azetidine-1-carboxylate (PubChem CID 164853466) has the molecular formula C39H49N9O4 and a molecular weight of 707.88 g/mol. Its IUPAC name is tert-butyl 3-[3-[4-[2-acetamido-4-[[4-(1-cyclopropylindol-3-yl)pyrimidin-2-yl]amino]-5-methoxyphenyl]piperazin-1-yl]azetidin-1-yl]azetidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[3-[4-[2-acetamido-4-[[4-(1-cyclopropylindol-3-yl)pyrimidin-2-yl]amino]-5-methoxyphenyl]piperazin-1-yl]azetidin-1-yl]azetidine-1-carboxylate
• PubChem CID: 164853466
• Molecular Formula: C39H49N9O4
• Molecular Weight: 707.88 g/mol
• Exact Mass: 707.39
• IUPAC Name: tert-butyl 3-[3-[4-[2-acetamido-4-[[4-(1-cyclopropylindol-3-yl)pyrimidin-2-yl]amino]-5-methoxyphenyl]piperazin-1-yl]azetidin-1-yl]azetidine-1-carboxylate
• SMILES: COc1cc(N2CCN(C3CN(C4CN(C(=O)OC(C)(C)C)C4)C3)CC2)c(NC(C)=O)cc1Nc1nccc(-c2cn(C3CC3)c3ccccc23)n1
• InChI: InChI=1S/C39H49N9O4/c1-25(49)41-32-18-33(43-37-40-13-12-31(42-37)30-24-48(26-10-11-26)34-9-7-6-8-29(30)34)36(51-5)19-35(32)45-16-14-44(15-17-45)27-20-46(21-27)28-22-47(23-28)38(50)52-39(2,3)4/h6-9,12-13,18-19,24,26-28H,10-11,14-17,20-23H2,1-5H3,(H,41,49)(H,40,42,43)
• InChIKey: JCMMOVLUTBPMAF-UHFFFAOYSA-N
• XLogP: 5.57
• TPSA: 120.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	707.88
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[3-[4-[2-acetamido-4-[[4-(1-cyclopropylindol-3-yl)pyrimidin-2-yl]amino]-5-methoxyphenyl]piperazin-1-yl]azetidin-1-yl]azetidine-1-carboxylate?

The IUPAC name of tert-butyl 3-[3-[4-[2-acetamido-4-[[4-(1-cyclopropylindol-3-yl)pyrimidin-2-yl]amino]-5-methoxyphenyl]piperazin-1-yl]azetidin-1-yl]azetidine-1-carboxylate (CID 164853466) is tert-butyl 3-[3-[4-[2-acetamido-4-[[4-(1-cyclopropylindol-3-yl)pyrimidin-2-yl]amino]-5-methoxyphenyl]piperazin-1-yl]azetidin-1-yl]azetidine-1-carboxylate.

What is the SMILES notation for tert-butyl 3-[3-[4-[2-acetamido-4-[[4-(1-cyclopropylindol-3-yl)pyrimidin-2-yl]amino]-5-methoxyphenyl]piperazin-1-yl]azetidin-1-yl]azetidine-1-carboxylate?

The canonical SMILES for tert-butyl 3-[3-[4-[2-acetamido-4-[[4-(1-cyclopropylindol-3-yl)pyrimidin-2-yl]amino]-5-methoxyphenyl]piperazin-1-yl]azetidin-1-yl]azetidine-1-carboxylate is COc1cc(N2CCN(C3CN(C4CN(C(=O)OC(C)(C)C)C4)C3)CC2)c(NC(C)=O)cc1Nc1nccc(-c2cn(C3CC3)c3ccccc23)n1.

What is the InChIKey of tert-butyl 3-[3-[4-[2-acetamido-4-[[4-(1-cyclopropylindol-3-yl)pyrimidin-2-yl]amino]-5-methoxyphenyl]piperazin-1-yl]azetidin-1-yl]azetidine-1-carboxylate?

The InChIKey is JCMMOVLUTBPMAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H49N9O4/c1-25(49)41-32-18-33(43-37-40-13-12-31(42-37)30-24-48(26-10-11-26)34-9-7-6-8-29(30)34)36(51-5)19-35(32)45-16-14-44(15-17-45)27-20-46(21-27)28-22-47(23-28)38(50)52-39(2,3)4/h6-9,12-13,18-19,24,26-28H,10-11,14-17,20-23H2,1-5H3,(H,41,49)(H,40,42,43).

What are the key properties of tert-butyl 3-[3-[4-[2-acetamido-4-[[4-(1-cyclopropylindol-3-yl)pyrimidin-2-yl]amino]-5-methoxyphenyl]piperazin-1-yl]azetidin-1-yl]azetidine-1-carboxylate?

tert-butyl 3-[3-[4-[2-acetamido-4-[[4-(1-cyclopropylindol-3-yl)pyrimidin-2-yl]amino]-5-methoxyphenyl]piperazin-1-yl]azetidin-1-yl]azetidine-1-carboxylate has a molecular weight of 707.88 g/mol, XLogP of 5.57, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[3-[4-[2-acetamido-4-[[4-(1-cyclopropylindol-3-yl)pyrimidin-2-yl]amino]-5-methoxyphenyl]piperazin-1-yl]azetidin-1-yl]azetidine-1-carboxylate is sourced from PubChem (CID 164853466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).