tert-butyl N-[2-[N-acetyl-4-[[5-chloro-4-[2-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]-3-(trifluoromethyl)anilino]ethyl]carbamate

C29H31ClF3N7O4 — CID 90339043

About tert-butyl N-[2-[N-acetyl-4-[[5-chloro-4-[2-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]-3-(trifluoromethyl)anilino]ethyl]carbamate

tert-butyl N-[2-[N-acetyl-4-[[5-chloro-4-[2-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]-3-(trifluoromethyl)anilino]ethyl]carbamate (PubChem CID 90339043) has the molecular formula C29H31ClF3N7O4 and a molecular weight of 634.06 g/mol. Its IUPAC name is tert-butyl N-[2-[N-acetyl-4-[[5-chloro-4-[2-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]-3-(trifluoromethyl)anilino]ethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[N-acetyl-4-[[5-chloro-4-[2-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]-3-(trifluoromethyl)anilino]ethyl]carbamate
• PubChem CID: 90339043
• Molecular Formula: C29H31ClF3N7O4
• Molecular Weight: 634.06 g/mol
• Exact Mass: 633.21
• IUPAC Name: tert-butyl N-[2-[N-acetyl-4-[[5-chloro-4-[2-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]-3-(trifluoromethyl)anilino]ethyl]carbamate
• SMILES: C=CC(=O)Nc1ccccc1Nc1nc(Nc2ccc(N(CCNC(=O)OC(C)(C)C)C(C)=O)cc2C(F)(F)F)ncc1Cl
• InChI: InChI=1S/C29H31ClF3N7O4/c1-6-24(42)36-22-9-7-8-10-23(22)37-25-20(30)16-35-26(39-25)38-21-12-11-18(15-19(21)29(31,32)33)40(17(2)41)14-13-34-27(43)44-28(3,4)5/h6-12,15-16H,1,13-14H2,2-5H3,(H,34,43)(H,36,42)(H2,35,37,38,39)
• InChIKey: LJPYSJUUTKQPAI-UHFFFAOYSA-N
• XLogP: 6.64
• TPSA: 137.58 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.06
LogP ≤ 5	6.64
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[N-acetyl-4-[[5-chloro-4-[2-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]-3-(trifluoromethyl)anilino]ethyl]carbamate?

The IUPAC name of tert-butyl N-[2-[N-acetyl-4-[[5-chloro-4-[2-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]-3-(trifluoromethyl)anilino]ethyl]carbamate (CID 90339043) is tert-butyl N-[2-[N-acetyl-4-[[5-chloro-4-[2-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]-3-(trifluoromethyl)anilino]ethyl]carbamate.

What is the SMILES notation for tert-butyl N-[2-[N-acetyl-4-[[5-chloro-4-[2-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]-3-(trifluoromethyl)anilino]ethyl]carbamate?

The canonical SMILES for tert-butyl N-[2-[N-acetyl-4-[[5-chloro-4-[2-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]-3-(trifluoromethyl)anilino]ethyl]carbamate is C=CC(=O)Nc1ccccc1Nc1nc(Nc2ccc(N(CCNC(=O)OC(C)(C)C)C(C)=O)cc2C(F)(F)F)ncc1Cl.

What is the InChIKey of tert-butyl N-[2-[N-acetyl-4-[[5-chloro-4-[2-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]-3-(trifluoromethyl)anilino]ethyl]carbamate?

The InChIKey is LJPYSJUUTKQPAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31ClF3N7O4/c1-6-24(42)36-22-9-7-8-10-23(22)37-25-20(30)16-35-26(39-25)38-21-12-11-18(15-19(21)29(31,32)33)40(17(2)41)14-13-34-27(43)44-28(3,4)5/h6-12,15-16H,1,13-14H2,2-5H3,(H,34,43)(H,36,42)(H2,35,37,38,39).

What are the key properties of tert-butyl N-[2-[N-acetyl-4-[[5-chloro-4-[2-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]-3-(trifluoromethyl)anilino]ethyl]carbamate?

tert-butyl N-[2-[N-acetyl-4-[[5-chloro-4-[2-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]-3-(trifluoromethyl)anilino]ethyl]carbamate has a molecular weight of 634.06 g/mol, XLogP of 6.64, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[N-acetyl-4-[[5-chloro-4-[2-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]-3-(trifluoromethyl)anilino]ethyl]carbamate is sourced from PubChem (CID 90339043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).