tert-butyl N-[4-[4-[5-chloro-7-(3,3-dimethylbutan-2-ylamino)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-3,5-difluorophenyl]but-3-ynyl]carbamate

C26H31ClF2N6O2 — CID 175387422

About tert-butyl N-[4-[4-[5-chloro-7-(3,3-dimethylbutan-2-ylamino)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-3,5-difluorophenyl]but-3-ynyl]carbamate

tert-butyl N-[4-[4-[5-chloro-7-(3,3-dimethylbutan-2-ylamino)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-3,5-difluorophenyl]but-3-ynyl]carbamate (PubChem CID 175387422) has the molecular formula C26H31ClF2N6O2 and a molecular weight of 533.02 g/mol. Its IUPAC name is tert-butyl N-[4-[4-[5-chloro-7-(3,3-dimethylbutan-2-ylamino)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-3,5-difluorophenyl]but-3-ynyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[4-[4-[5-chloro-7-(3,3-dimethylbutan-2-ylamino)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-3,5-difluorophenyl]but-3-ynyl]carbamate
• PubChem CID: 175387422
• Molecular Formula: C26H31ClF2N6O2
• Molecular Weight: 533.02 g/mol
• Exact Mass: 532.22
• IUPAC Name: tert-butyl N-[4-[4-[5-chloro-7-(3,3-dimethylbutan-2-ylamino)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-3,5-difluorophenyl]but-3-ynyl]carbamate
• SMILES: CC(Nc1c(-c2c(F)cc(C#CCCNC(=O)OC(C)(C)C)cc2F)c(Cl)nc2ncnn12)C(C)(C)C
• InChI: InChI=1S/C26H31ClF2N6O2/c1-15(25(2,3)4)33-22-20(21(27)34-23-31-14-32-35(22)23)19-17(28)12-16(13-18(19)29)10-8-9-11-30-24(36)37-26(5,6)7/h12-15,33H,9,11H2,1-7H3,(H,30,36)
• InChIKey: LHGSNMFMUPKRTN-UHFFFAOYSA-N
• XLogP: 5.84
• TPSA: 93.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.02
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[4-[5-chloro-7-(3,3-dimethylbutan-2-ylamino)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-3,5-difluorophenyl]but-3-ynyl]carbamate?

The IUPAC name of tert-butyl N-[4-[4-[5-chloro-7-(3,3-dimethylbutan-2-ylamino)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-3,5-difluorophenyl]but-3-ynyl]carbamate (CID 175387422) is tert-butyl N-[4-[4-[5-chloro-7-(3,3-dimethylbutan-2-ylamino)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-3,5-difluorophenyl]but-3-ynyl]carbamate.

What is the SMILES notation for tert-butyl N-[4-[4-[5-chloro-7-(3,3-dimethylbutan-2-ylamino)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-3,5-difluorophenyl]but-3-ynyl]carbamate?

The canonical SMILES for tert-butyl N-[4-[4-[5-chloro-7-(3,3-dimethylbutan-2-ylamino)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-3,5-difluorophenyl]but-3-ynyl]carbamate is CC(Nc1c(-c2c(F)cc(C#CCCNC(=O)OC(C)(C)C)cc2F)c(Cl)nc2ncnn12)C(C)(C)C.

What is the InChIKey of tert-butyl N-[4-[4-[5-chloro-7-(3,3-dimethylbutan-2-ylamino)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-3,5-difluorophenyl]but-3-ynyl]carbamate?

The InChIKey is LHGSNMFMUPKRTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31ClF2N6O2/c1-15(25(2,3)4)33-22-20(21(27)34-23-31-14-32-35(22)23)19-17(28)12-16(13-18(19)29)10-8-9-11-30-24(36)37-26(5,6)7/h12-15,33H,9,11H2,1-7H3,(H,30,36).

What are the key properties of tert-butyl N-[4-[4-[5-chloro-7-(3,3-dimethylbutan-2-ylamino)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-3,5-difluorophenyl]but-3-ynyl]carbamate?

tert-butyl N-[4-[4-[5-chloro-7-(3,3-dimethylbutan-2-ylamino)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-3,5-difluorophenyl]but-3-ynyl]carbamate has a molecular weight of 533.02 g/mol, XLogP of 5.84, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[4-[4-[5-chloro-7-(3,3-dimethylbutan-2-ylamino)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-3,5-difluorophenyl]but-3-ynyl]carbamate is sourced from PubChem (CID 175387422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).