tert-butyl 3-[[amino-[2-(methylamino)-4-[4-[(4-propan-2-yl-2-pyridinyl)carbamoyl]phenoxy]-3-pyridinyl]methylidene]amino]pyrrolidine-1-carboxylate

C31H39N7O4 — CID 144991950

About tert-butyl 3-[[amino-[2-(methylamino)-4-[4-[(4-propan-2-yl-2-pyridinyl)carbamoyl]phenoxy]-3-pyridinyl]methylidene]amino]pyrrolidine-1-carboxylate

tert-butyl 3-[[amino-[2-(methylamino)-4-[4-[(4-propan-2-yl-2-pyridinyl)carbamoyl]phenoxy]-3-pyridinyl]methylidene]amino]pyrrolidine-1-carboxylate (PubChem CID 144991950) has the molecular formula C31H39N7O4 and a molecular weight of 573.70 g/mol. Its IUPAC name is tert-butyl 3-[[amino-[2-(methylamino)-4-[4-[(4-propan-2-yl-2-pyridinyl)carbamoyl]phenoxy]-3-pyridinyl]methylidene]amino]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[[amino-[2-(methylamino)-4-[4-[(4-propan-2-yl-2-pyridinyl)carbamoyl]phenoxy]-3-pyridinyl]methylidene]amino]pyrrolidine-1-carboxylate
• PubChem CID: 144991950
• Molecular Formula: C31H39N7O4
• Molecular Weight: 573.70 g/mol
• Exact Mass: 573.31
• IUPAC Name: tert-butyl 3-[[amino-[2-(methylamino)-4-[4-[(4-propan-2-yl-2-pyridinyl)carbamoyl]phenoxy]-3-pyridinyl]methylidene]amino]pyrrolidine-1-carboxylate
• SMILES: CNc1nccc(Oc2ccc(C(=O)Nc3cc(C(C)C)ccn3)cc2)c1/C(N)=N/C1CCN(C(=O)OC(C)(C)C)C1
• InChI: InChI=1S/C31H39N7O4/c1-19(2)21-11-14-34-25(17-21)37-29(39)20-7-9-23(10-8-20)41-24-12-15-35-28(33-6)26(24)27(32)36-22-13-16-38(18-22)30(40)42-31(3,4)5/h7-12,14-15,17,19,22H,13,16,18H2,1-6H3,(H2,32,36)(H,33,35)(H,34,37,39)
• InChIKey: WBRKJNGNILSBAA-UHFFFAOYSA-N
• XLogP: 5.40
• TPSA: 144.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.70
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[amino-[2-(methylamino)-4-[4-[(4-propan-2-yl-2-pyridinyl)carbamoyl]phenoxy]-3-pyridinyl]methylidene]amino]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl 3-[[amino-[2-(methylamino)-4-[4-[(4-propan-2-yl-2-pyridinyl)carbamoyl]phenoxy]-3-pyridinyl]methylidene]amino]pyrrolidine-1-carboxylate (CID 144991950) is tert-butyl 3-[[amino-[2-(methylamino)-4-[4-[(4-propan-2-yl-2-pyridinyl)carbamoyl]phenoxy]-3-pyridinyl]methylidene]amino]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl 3-[[amino-[2-(methylamino)-4-[4-[(4-propan-2-yl-2-pyridinyl)carbamoyl]phenoxy]-3-pyridinyl]methylidene]amino]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl 3-[[amino-[2-(methylamino)-4-[4-[(4-propan-2-yl-2-pyridinyl)carbamoyl]phenoxy]-3-pyridinyl]methylidene]amino]pyrrolidine-1-carboxylate is CNc1nccc(Oc2ccc(C(=O)Nc3cc(C(C)C)ccn3)cc2)c1/C(N)=N/C1CCN(C(=O)OC(C)(C)C)C1.

What is the InChIKey of tert-butyl 3-[[amino-[2-(methylamino)-4-[4-[(4-propan-2-yl-2-pyridinyl)carbamoyl]phenoxy]-3-pyridinyl]methylidene]amino]pyrrolidine-1-carboxylate?

The InChIKey is WBRKJNGNILSBAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39N7O4/c1-19(2)21-11-14-34-25(17-21)37-29(39)20-7-9-23(10-8-20)41-24-12-15-35-28(33-6)26(24)27(32)36-22-13-16-38(18-22)30(40)42-31(3,4)5/h7-12,14-15,17,19,22H,13,16,18H2,1-6H3,(H2,32,36)(H,33,35)(H,34,37,39).

What are the key properties of tert-butyl 3-[[amino-[2-(methylamino)-4-[4-[(4-propan-2-yl-2-pyridinyl)carbamoyl]phenoxy]-3-pyridinyl]methylidene]amino]pyrrolidine-1-carboxylate?

tert-butyl 3-[[amino-[2-(methylamino)-4-[4-[(4-propan-2-yl-2-pyridinyl)carbamoyl]phenoxy]-3-pyridinyl]methylidene]amino]pyrrolidine-1-carboxylate has a molecular weight of 573.70 g/mol, XLogP of 5.40, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[[amino-[2-(methylamino)-4-[4-[(4-propan-2-yl-2-pyridinyl)carbamoyl]phenoxy]-3-pyridinyl]methylidene]amino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 144991950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).