tert-butyl 4-[cyclopropyl-[2-[4-[2-[(2S)-2-iodopyrrolidin-1-yl]-2-oxoethyl]phenyl]pyrimidine-5-carbonyl]amino]piperidine-1-carboxylate

C30H38IN5O4 — CID 90070744

About tert-butyl 4-[cyclopropyl-[2-[4-[2-[(2S)-2-iodopyrrolidin-1-yl]-2-oxoethyl]phenyl]pyrimidine-5-carbonyl]amino]piperidine-1-carboxylate

tert-butyl 4-[cyclopropyl-[2-[4-[2-[(2S)-2-iodopyrrolidin-1-yl]-2-oxoethyl]phenyl]pyrimidine-5-carbonyl]amino]piperidine-1-carboxylate (PubChem CID 90070744) has the molecular formula C30H38IN5O4 and a molecular weight of 659.57 g/mol. Its IUPAC name is tert-butyl 4-[cyclopropyl-[2-[4-[2-[(2S)-2-iodopyrrolidin-1-yl]-2-oxoethyl]phenyl]pyrimidine-5-carbonyl]amino]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[cyclopropyl-[2-[4-[2-[(2S)-2-iodopyrrolidin-1-yl]-2-oxoethyl]phenyl]pyrimidine-5-carbonyl]amino]piperidine-1-carboxylate
• PubChem CID: 90070744
• Molecular Formula: C30H38IN5O4
• Molecular Weight: 659.57 g/mol
• Exact Mass: 659.20
• IUPAC Name: tert-butyl 4-[cyclopropyl-[2-[4-[2-[(2S)-2-iodopyrrolidin-1-yl]-2-oxoethyl]phenyl]pyrimidine-5-carbonyl]amino]piperidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC(N(C(=O)c2cnc(-c3ccc(CC(=O)N4CCC[C@@H]4I)cc3)nc2)C2CC2)CC1
• InChI: InChI=1S/C30H38IN5O4/c1-30(2,3)40-29(39)34-15-12-24(13-16-34)36(23-10-11-23)28(38)22-18-32-27(33-19-22)21-8-6-20(7-9-21)17-26(37)35-14-4-5-25(35)31/h6-9,18-19,23-25H,4-5,10-17H2,1-3H3/t25-/m1/s1
• InChIKey: IKRIEFSIEYXCSM-RUZDIDTESA-N
• XLogP: 5.07
• TPSA: 95.94 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	659.57
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[cyclopropyl-[2-[4-[2-[(2S)-2-iodopyrrolidin-1-yl]-2-oxoethyl]phenyl]pyrimidine-5-carbonyl]amino]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[cyclopropyl-[2-[4-[2-[(2S)-2-iodopyrrolidin-1-yl]-2-oxoethyl]phenyl]pyrimidine-5-carbonyl]amino]piperidine-1-carboxylate (CID 90070744) is tert-butyl 4-[cyclopropyl-[2-[4-[2-[(2S)-2-iodopyrrolidin-1-yl]-2-oxoethyl]phenyl]pyrimidine-5-carbonyl]amino]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[cyclopropyl-[2-[4-[2-[(2S)-2-iodopyrrolidin-1-yl]-2-oxoethyl]phenyl]pyrimidine-5-carbonyl]amino]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[cyclopropyl-[2-[4-[2-[(2S)-2-iodopyrrolidin-1-yl]-2-oxoethyl]phenyl]pyrimidine-5-carbonyl]amino]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(N(C(=O)c2cnc(-c3ccc(CC(=O)N4CCC[C@@H]4I)cc3)nc2)C2CC2)CC1.

What is the InChIKey of tert-butyl 4-[cyclopropyl-[2-[4-[2-[(2S)-2-iodopyrrolidin-1-yl]-2-oxoethyl]phenyl]pyrimidine-5-carbonyl]amino]piperidine-1-carboxylate?

The InChIKey is IKRIEFSIEYXCSM-RUZDIDTESA-N. The full InChI is InChI=1S/C30H38IN5O4/c1-30(2,3)40-29(39)34-15-12-24(13-16-34)36(23-10-11-23)28(38)22-18-32-27(33-19-22)21-8-6-20(7-9-21)17-26(37)35-14-4-5-25(35)31/h6-9,18-19,23-25H,4-5,10-17H2,1-3H3/t25-/m1/s1.

What are the key properties of tert-butyl 4-[cyclopropyl-[2-[4-[2-[(2S)-2-iodopyrrolidin-1-yl]-2-oxoethyl]phenyl]pyrimidine-5-carbonyl]amino]piperidine-1-carboxylate?

tert-butyl 4-[cyclopropyl-[2-[4-[2-[(2S)-2-iodopyrrolidin-1-yl]-2-oxoethyl]phenyl]pyrimidine-5-carbonyl]amino]piperidine-1-carboxylate has a molecular weight of 659.57 g/mol, XLogP of 5.07, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[cyclopropyl-[2-[4-[2-[(2S)-2-iodopyrrolidin-1-yl]-2-oxoethyl]phenyl]pyrimidine-5-carbonyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 90070744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).