tert-butyl 4-[3-[[4-[4-(cyclopropylcarbamoyl)-1-benzothiophen-2-yl]-5-fluoropyrimidin-2-yl]amino]propyl]piperidine-1-carboxylate

C29H36FN5O3S — CID 68906207

About tert-butyl 4-[3-[[4-[4-(cyclopropylcarbamoyl)-1-benzothiophen-2-yl]-5-fluoropyrimidin-2-yl]amino]propyl]piperidine-1-carboxylate

tert-butyl 4-[3-[[4-[4-(cyclopropylcarbamoyl)-1-benzothiophen-2-yl]-5-fluoropyrimidin-2-yl]amino]propyl]piperidine-1-carboxylate (PubChem CID 68906207) has the molecular formula C29H36FN5O3S and a molecular weight of 553.70 g/mol. Its IUPAC name is tert-butyl 4-[3-[[4-[4-(cyclopropylcarbamoyl)-1-benzothiophen-2-yl]-5-fluoropyrimidin-2-yl]amino]propyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[3-[[4-[4-(cyclopropylcarbamoyl)-1-benzothiophen-2-yl]-5-fluoropyrimidin-2-yl]amino]propyl]piperidine-1-carboxylate
• PubChem CID: 68906207
• Molecular Formula: C29H36FN5O3S
• Molecular Weight: 553.70 g/mol
• Exact Mass: 553.25
• IUPAC Name: tert-butyl 4-[3-[[4-[4-(cyclopropylcarbamoyl)-1-benzothiophen-2-yl]-5-fluoropyrimidin-2-yl]amino]propyl]piperidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC(CCCNc2ncc(F)c(-c3cc4c(C(=O)NC5CC5)cccc4s3)n2)CC1
• InChI: InChI=1S/C29H36FN5O3S/c1-29(2,3)38-28(37)35-14-11-18(12-15-35)6-5-13-31-27-32-17-22(30)25(34-27)24-16-21-20(7-4-8-23(21)39-24)26(36)33-19-9-10-19/h4,7-8,16-19H,5-6,9-15H2,1-3H3,(H,33,36)(H,31,32,34)
• InChIKey: VOFJQGBFWSIRFL-UHFFFAOYSA-N
• XLogP: 6.23
• TPSA: 96.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.70
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[[4-[4-(cyclopropylcarbamoyl)-1-benzothiophen-2-yl]-5-fluoropyrimidin-2-yl]amino]propyl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[3-[[4-[4-(cyclopropylcarbamoyl)-1-benzothiophen-2-yl]-5-fluoropyrimidin-2-yl]amino]propyl]piperidine-1-carboxylate (CID 68906207) is tert-butyl 4-[3-[[4-[4-(cyclopropylcarbamoyl)-1-benzothiophen-2-yl]-5-fluoropyrimidin-2-yl]amino]propyl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[3-[[4-[4-(cyclopropylcarbamoyl)-1-benzothiophen-2-yl]-5-fluoropyrimidin-2-yl]amino]propyl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[3-[[4-[4-(cyclopropylcarbamoyl)-1-benzothiophen-2-yl]-5-fluoropyrimidin-2-yl]amino]propyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CCCNc2ncc(F)c(-c3cc4c(C(=O)NC5CC5)cccc4s3)n2)CC1.

What is the InChIKey of tert-butyl 4-[3-[[4-[4-(cyclopropylcarbamoyl)-1-benzothiophen-2-yl]-5-fluoropyrimidin-2-yl]amino]propyl]piperidine-1-carboxylate?

The InChIKey is VOFJQGBFWSIRFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36FN5O3S/c1-29(2,3)38-28(37)35-14-11-18(12-15-35)6-5-13-31-27-32-17-22(30)25(34-27)24-16-21-20(7-4-8-23(21)39-24)26(36)33-19-9-10-19/h4,7-8,16-19H,5-6,9-15H2,1-3H3,(H,33,36)(H,31,32,34).

What are the key properties of tert-butyl 4-[3-[[4-[4-(cyclopropylcarbamoyl)-1-benzothiophen-2-yl]-5-fluoropyrimidin-2-yl]amino]propyl]piperidine-1-carboxylate?

tert-butyl 4-[3-[[4-[4-(cyclopropylcarbamoyl)-1-benzothiophen-2-yl]-5-fluoropyrimidin-2-yl]amino]propyl]piperidine-1-carboxylate has a molecular weight of 553.70 g/mol, XLogP of 6.23, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[3-[[4-[4-(cyclopropylcarbamoyl)-1-benzothiophen-2-yl]-5-fluoropyrimidin-2-yl]amino]propyl]piperidine-1-carboxylate is sourced from PubChem (CID 68906207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).