Tert-butyl 4-[4-[[4-(2-pyrrolidin-1-ylquinazolin-6-yl)pyrimidin-2-yl]amino]cyclohexa-1,3-dien-1-yl]piperazine-1-carboxylate

C₃₁H₃₈N₈O₂ — CID 169265926

About Tert-butyl 4-[4-[[4-(2-pyrrolidin-1-ylquinazolin-6-yl)pyrimidin-2-yl]amino]cyclohexa-1,3-dien-1-yl]piperazine-1-carboxylate

Tert-butyl 4-[4-[[4-(2-pyrrolidin-1-ylquinazolin-6-yl)pyrimidin-2-yl]amino]cyclohexa-1,3-dien-1-yl]piperazine-1-carboxylate (PubChem CID 169265926) has the molecular formula C₃₁H₃₈N₈O₂ and a molecular weight of 554.70 g/mol. Its IUPAC name is tert-butyl 4-[4-[[4-(2-pyrrolidin-1-ylquinazolin-6-yl)pyrimidin-2-yl]amino]cyclohexa-1,3-dien-1-yl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: Tert-butyl 4-[4-[[4-(2-pyrrolidin-1-ylquinazolin-6-yl)pyrimidin-2-yl]amino]cyclohexa-1,3-dien-1-yl]piperazine-1-carboxylate
• PubChem CID: 169265926
• Molecular Formula: C₃₁H₃₈N₈O₂
• Molecular Weight: 554.70 g/mol
• Exact Mass: 554.31
• IUPAC Name: tert-butyl 4-[4-[[4-(2-pyrrolidin-1-ylquinazolin-6-yl)pyrimidin-2-yl]amino]cyclohexa-1,3-dien-1-yl]piperazine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCN(C2=CC=C(Nc3nccc(-c4ccc5nc(N6CCCC6)ncc5c4)n3)CC2)CC1
• InChI: InChI=1S/C31H38N8O2/c1-31(2,3)41-30(40)39-18-16-37(17-19-39)25-9-7-24(8-10-25)34-28-32-13-12-27(35-28)22-6-11-26-23(20-22)21-33-29(36-26)38-14-4-5-15-38/h6-7,9,11-13,20-21H,4-5,8,10,14-19H2,1-3H3,(H,32,34,35)
• InChIKey: ALXSOYFFEOEGNI-UHFFFAOYSA-N
• XLogP: 5.21
• TPSA: 99.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.70
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of Tert-butyl 4-[4-[[4-(2-pyrrolidin-1-ylquinazolin-6-yl)pyrimidin-2-yl]amino]cyclohexa-1,3-dien-1-yl]piperazine-1-carboxylate?

The IUPAC name of Tert-butyl 4-[4-[[4-(2-pyrrolidin-1-ylquinazolin-6-yl)pyrimidin-2-yl]amino]cyclohexa-1,3-dien-1-yl]piperazine-1-carboxylate (CID 169265926) is tert-butyl 4-[4-[[4-(2-pyrrolidin-1-ylquinazolin-6-yl)pyrimidin-2-yl]amino]cyclohexa-1,3-dien-1-yl]piperazine-1-carboxylate.

What is the SMILES notation for Tert-butyl 4-[4-[[4-(2-pyrrolidin-1-ylquinazolin-6-yl)pyrimidin-2-yl]amino]cyclohexa-1,3-dien-1-yl]piperazine-1-carboxylate?

The canonical SMILES for Tert-butyl 4-[4-[[4-(2-pyrrolidin-1-ylquinazolin-6-yl)pyrimidin-2-yl]amino]cyclohexa-1,3-dien-1-yl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(C2=CC=C(Nc3nccc(-c4ccc5nc(N6CCCC6)ncc5c4)n3)CC2)CC1.

What is the InChIKey of Tert-butyl 4-[4-[[4-(2-pyrrolidin-1-ylquinazolin-6-yl)pyrimidin-2-yl]amino]cyclohexa-1,3-dien-1-yl]piperazine-1-carboxylate?

The InChIKey is ALXSOYFFEOEGNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N8O2/c1-31(2,3)41-30(40)39-18-16-37(17-19-39)25-9-7-24(8-10-25)34-28-32-13-12-27(35-28)22-6-11-26-23(20-22)21-33-29(36-26)38-14-4-5-15-38/h6-7,9,11-13,20-21H,4-5,8,10,14-19H2,1-3H3,(H,32,34,35).

What are the key properties of Tert-butyl 4-[4-[[4-(2-pyrrolidin-1-ylquinazolin-6-yl)pyrimidin-2-yl]amino]cyclohexa-1,3-dien-1-yl]piperazine-1-carboxylate?

Tert-butyl 4-[4-[[4-(2-pyrrolidin-1-ylquinazolin-6-yl)pyrimidin-2-yl]amino]cyclohexa-1,3-dien-1-yl]piperazine-1-carboxylate has a molecular weight of 554.70 g/mol, XLogP of 5.21, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for Tert-butyl 4-[4-[[4-(2-pyrrolidin-1-ylquinazolin-6-yl)pyrimidin-2-yl]amino]cyclohexa-1,3-dien-1-yl]piperazine-1-carboxylate is sourced from PubChem (CID 169265926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 169265926 — identifiers, structure, computed properties (public domain)

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