ethyl N-[[2-[2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]thieno[3,2-d]pyrimidin-6-yl]ethynyl]pyrrolidin-1-yl]methyl]carbamate

C29H27ClFN5O3S — CID 142989290

About ethyl N-[[2-[2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]thieno[3,2-d]pyrimidin-6-yl]ethynyl]pyrrolidin-1-yl]methyl]carbamate

ethyl N-[[2-[2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]thieno[3,2-d]pyrimidin-6-yl]ethynyl]pyrrolidin-1-yl]methyl]carbamate (PubChem CID 142989290) has the molecular formula C29H27ClFN5O3S and a molecular weight of 580.09 g/mol. Its IUPAC name is ethyl N-[[2-[2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]thieno[3,2-d]pyrimidin-6-yl]ethynyl]pyrrolidin-1-yl]methyl]carbamate.

Molecular Properties

• Compound Name: ethyl N-[[2-[2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]thieno[3,2-d]pyrimidin-6-yl]ethynyl]pyrrolidin-1-yl]methyl]carbamate
• PubChem CID: 142989290
• Molecular Formula: C29H27ClFN5O3S
• Molecular Weight: 580.09 g/mol
• Exact Mass: 579.15
• IUPAC Name: ethyl N-[[2-[2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]thieno[3,2-d]pyrimidin-6-yl]ethynyl]pyrrolidin-1-yl]methyl]carbamate
• SMILES: CCOC(=O)NCN1CCCC1C#Cc1cc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2s1
• InChI: InChI=1S/C29H27ClFN5O3S/c1-2-38-29(37)34-18-36-12-4-7-22(36)9-10-23-15-25-27(40-23)28(33-17-32-25)35-21-8-11-26(24(30)14-21)39-16-19-5-3-6-20(31)13-19/h3,5-6,8,11,13-15,17,22H,2,4,7,12,16,18H2,1H3,(H,34,37)(H,32,33,35)
• InChIKey: SPSIGZZLEXARQW-UHFFFAOYSA-N
• XLogP: 6.33
• TPSA: 88.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.09
LogP ≤ 5	6.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl N-[[2-[2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]thieno[3,2-d]pyrimidin-6-yl]ethynyl]pyrrolidin-1-yl]methyl]carbamate?

The IUPAC name of ethyl N-[[2-[2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]thieno[3,2-d]pyrimidin-6-yl]ethynyl]pyrrolidin-1-yl]methyl]carbamate (CID 142989290) is ethyl N-[[2-[2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]thieno[3,2-d]pyrimidin-6-yl]ethynyl]pyrrolidin-1-yl]methyl]carbamate.

What is the SMILES notation for ethyl N-[[2-[2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]thieno[3,2-d]pyrimidin-6-yl]ethynyl]pyrrolidin-1-yl]methyl]carbamate?

The canonical SMILES for ethyl N-[[2-[2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]thieno[3,2-d]pyrimidin-6-yl]ethynyl]pyrrolidin-1-yl]methyl]carbamate is CCOC(=O)NCN1CCCC1C#Cc1cc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2s1.

What is the InChIKey of ethyl N-[[2-[2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]thieno[3,2-d]pyrimidin-6-yl]ethynyl]pyrrolidin-1-yl]methyl]carbamate?

The InChIKey is SPSIGZZLEXARQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27ClFN5O3S/c1-2-38-29(37)34-18-36-12-4-7-22(36)9-10-23-15-25-27(40-23)28(33-17-32-25)35-21-8-11-26(24(30)14-21)39-16-19-5-3-6-20(31)13-19/h3,5-6,8,11,13-15,17,22H,2,4,7,12,16,18H2,1H3,(H,34,37)(H,32,33,35).

What are the key properties of ethyl N-[[2-[2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]thieno[3,2-d]pyrimidin-6-yl]ethynyl]pyrrolidin-1-yl]methyl]carbamate?

ethyl N-[[2-[2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]thieno[3,2-d]pyrimidin-6-yl]ethynyl]pyrrolidin-1-yl]methyl]carbamate has a molecular weight of 580.09 g/mol, XLogP of 6.33, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl N-[[2-[2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]thieno[3,2-d]pyrimidin-6-yl]ethynyl]pyrrolidin-1-yl]methyl]carbamate is sourced from PubChem (CID 142989290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).