tert-butyl 4-[cyclopropyl-[2-[3-fluoro-4-(2-hydroxyethylcarbamoyl)phenyl]pyrimidine-5-carbonyl]amino]piperidine-1-carboxylate

C27H34FN5O5 — CID 90070664

About tert-butyl 4-[cyclopropyl-[2-[3-fluoro-4-(2-hydroxyethylcarbamoyl)phenyl]pyrimidine-5-carbonyl]amino]piperidine-1-carboxylate

tert-butyl 4-[cyclopropyl-[2-[3-fluoro-4-(2-hydroxyethylcarbamoyl)phenyl]pyrimidine-5-carbonyl]amino]piperidine-1-carboxylate (PubChem CID 90070664) has the molecular formula C27H34FN5O5 and a molecular weight of 527.60 g/mol. Its IUPAC name is tert-butyl 4-[cyclopropyl-[2-[3-fluoro-4-(2-hydroxyethylcarbamoyl)phenyl]pyrimidine-5-carbonyl]amino]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[cyclopropyl-[2-[3-fluoro-4-(2-hydroxyethylcarbamoyl)phenyl]pyrimidine-5-carbonyl]amino]piperidine-1-carboxylate
• PubChem CID: 90070664
• Molecular Formula: C27H34FN5O5
• Molecular Weight: 527.60 g/mol
• Exact Mass: 527.25
• IUPAC Name: tert-butyl 4-[cyclopropyl-[2-[3-fluoro-4-(2-hydroxyethylcarbamoyl)phenyl]pyrimidine-5-carbonyl]amino]piperidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC(N(C(=O)c2cnc(-c3ccc(C(=O)NCCO)c(F)c3)nc2)C2CC2)CC1
• InChI: InChI=1S/C27H34FN5O5/c1-27(2,3)38-26(37)32-11-8-20(9-12-32)33(19-5-6-19)25(36)18-15-30-23(31-16-18)17-4-7-21(22(28)14-17)24(35)29-10-13-34/h4,7,14-16,19-20,34H,5-6,8-13H2,1-3H3,(H,29,35)
• InChIKey: YFEHNFFLBDQZDH-UHFFFAOYSA-N
• XLogP: 3.01
• TPSA: 124.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.60
LogP ≤ 5	3.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[cyclopropyl-[2-[3-fluoro-4-(2-hydroxyethylcarbamoyl)phenyl]pyrimidine-5-carbonyl]amino]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[cyclopropyl-[2-[3-fluoro-4-(2-hydroxyethylcarbamoyl)phenyl]pyrimidine-5-carbonyl]amino]piperidine-1-carboxylate (CID 90070664) is tert-butyl 4-[cyclopropyl-[2-[3-fluoro-4-(2-hydroxyethylcarbamoyl)phenyl]pyrimidine-5-carbonyl]amino]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[cyclopropyl-[2-[3-fluoro-4-(2-hydroxyethylcarbamoyl)phenyl]pyrimidine-5-carbonyl]amino]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[cyclopropyl-[2-[3-fluoro-4-(2-hydroxyethylcarbamoyl)phenyl]pyrimidine-5-carbonyl]amino]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(N(C(=O)c2cnc(-c3ccc(C(=O)NCCO)c(F)c3)nc2)C2CC2)CC1.

What is the InChIKey of tert-butyl 4-[cyclopropyl-[2-[3-fluoro-4-(2-hydroxyethylcarbamoyl)phenyl]pyrimidine-5-carbonyl]amino]piperidine-1-carboxylate?

The InChIKey is YFEHNFFLBDQZDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34FN5O5/c1-27(2,3)38-26(37)32-11-8-20(9-12-32)33(19-5-6-19)25(36)18-15-30-23(31-16-18)17-4-7-21(22(28)14-17)24(35)29-10-13-34/h4,7,14-16,19-20,34H,5-6,8-13H2,1-3H3,(H,29,35).

What are the key properties of tert-butyl 4-[cyclopropyl-[2-[3-fluoro-4-(2-hydroxyethylcarbamoyl)phenyl]pyrimidine-5-carbonyl]amino]piperidine-1-carboxylate?

tert-butyl 4-[cyclopropyl-[2-[3-fluoro-4-(2-hydroxyethylcarbamoyl)phenyl]pyrimidine-5-carbonyl]amino]piperidine-1-carboxylate has a molecular weight of 527.60 g/mol, XLogP of 3.01, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[cyclopropyl-[2-[3-fluoro-4-(2-hydroxyethylcarbamoyl)phenyl]pyrimidine-5-carbonyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 90070664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).