3-[5-[3-[5-[4-[[4-[2-(3-chloro-5-fluoroanilino)-7-(4-hydroxycyclohexyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]pentoxy]prop-1-ynyl]-2-methoxyanilino]propanamide

C47H56ClFN8O4 — CID 177212007

About 3-[5-[3-[5-[4-[[4-[2-(3-chloro-5-fluoroanilino)-7-(4-hydroxycyclohexyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]pentoxy]prop-1-ynyl]-2-methoxyanilino]propanamide

3-[5-[3-[5-[4-[[4-[2-(3-chloro-5-fluoroanilino)-7-(4-hydroxycyclohexyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]pentoxy]prop-1-ynyl]-2-methoxyanilino]propanamide (PubChem CID 177212007) has the molecular formula C47H56ClFN8O4 and a molecular weight of 851.47 g/mol. Its IUPAC name is 3-[5-[3-[5-[4-[[4-[2-(3-chloro-5-fluoroanilino)-7-(4-hydroxycyclohexyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]pentoxy]prop-1-ynyl]-2-methoxyanilino]propanamide.

Molecular Properties

• Compound Name: 3-[5-[3-[5-[4-[[4-[2-(3-chloro-5-fluoroanilino)-7-(4-hydroxycyclohexyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]pentoxy]prop-1-ynyl]-2-methoxyanilino]propanamide
• PubChem CID: 177212007
• Molecular Formula: C47H56ClFN8O4
• Molecular Weight: 851.47 g/mol
• Exact Mass: 850.41
• IUPAC Name: 3-[5-[3-[5-[4-[[4-[2-(3-chloro-5-fluoroanilino)-7-(4-hydroxycyclohexyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]pentoxy]prop-1-ynyl]-2-methoxyanilino]propanamide
• SMILES: COc1ccc(C#CCOCCCCCN2CCN(Cc3ccc(-c4cn(C5CCC(O)CC5)c5nc(Nc6cc(F)cc(Cl)c6)ncc45)cc3)CC2)cc1NCCC(N)=O
• InChI: InChI=1S/C47H56ClFN8O4/c1-60-44-16-9-33(26-43(44)51-18-17-45(50)59)6-5-25-61-24-4-2-3-19-55-20-22-56(23-21-55)31-34-7-10-35(11-8-34)42-32-57(39-12-14-40(58)15-13-39)46-41(42)30-52-47(54-46)53-38-28-36(48)27-37(49)29-38/h7-11,16,26-30,32,39-40,51,58H,2-4,12-15,17-25,31H2,1H3,(H2,50,59)(H,52,53,54)
• InChIKey: CWLLFWCUOGZBLC-UHFFFAOYSA-N
• XLogP: 7.76
• TPSA: 143.03 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 18
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	851.47
LogP ≤ 5	7.76
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

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 3-[5-[3-[5-[4-[[4-[2-(3-chloro-5-fluoroanilino)-7-(4-hydroxycyclohexyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]pentoxy]prop-1-ynyl]-2-methoxyanilino]propanamide?

The IUPAC name of 3-[5-[3-[5-[4-[[4-[2-(3-chloro-5-fluoroanilino)-7-(4-hydroxycyclohexyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]pentoxy]prop-1-ynyl]-2-methoxyanilino]propanamide (CID 177212007) is 3-[5-[3-[5-[4-[[4-[2-(3-chloro-5-fluoroanilino)-7-(4-hydroxycyclohexyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]pentoxy]prop-1-ynyl]-2-methoxyanilino]propanamide.

What is the SMILES notation for 3-[5-[3-[5-[4-[[4-[2-(3-chloro-5-fluoroanilino)-7-(4-hydroxycyclohexyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]pentoxy]prop-1-ynyl]-2-methoxyanilino]propanamide?

The canonical SMILES for 3-[5-[3-[5-[4-[[4-[2-(3-chloro-5-fluoroanilino)-7-(4-hydroxycyclohexyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]pentoxy]prop-1-ynyl]-2-methoxyanilino]propanamide is COc1ccc(C#CCOCCCCCN2CCN(Cc3ccc(-c4cn(C5CCC(O)CC5)c5nc(Nc6cc(F)cc(Cl)c6)ncc45)cc3)CC2)cc1NCCC(N)=O.

What is the InChIKey of 3-[5-[3-[5-[4-[[4-[2-(3-chloro-5-fluoroanilino)-7-(4-hydroxycyclohexyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]pentoxy]prop-1-ynyl]-2-methoxyanilino]propanamide?

The InChIKey is CWLLFWCUOGZBLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H56ClFN8O4/c1-60-44-16-9-33(26-43(44)51-18-17-45(50)59)6-5-25-61-24-4-2-3-19-55-20-22-56(23-21-55)31-34-7-10-35(11-8-34)42-32-57(39-12-14-40(58)15-13-39)46-41(42)30-52-47(54-46)53-38-28-36(48)27-37(49)29-38/h7-11,16,26-30,32,39-40,51,58H,2-4,12-15,17-25,31H2,1H3,(H2,50,59)(H,52,53,54).

What are the key properties of 3-[5-[3-[5-[4-[[4-[2-(3-chloro-5-fluoroanilino)-7-(4-hydroxycyclohexyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]pentoxy]prop-1-ynyl]-2-methoxyanilino]propanamide?

3-[5-[3-[5-[4-[[4-[2-(3-chloro-5-fluoroanilino)-7-(4-hydroxycyclohexyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]pentoxy]prop-1-ynyl]-2-methoxyanilino]propanamide has a molecular weight of 851.47 g/mol, XLogP of 7.76, 18 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[3-[5-[4-[[4-[2-(3-chloro-5-fluoroanilino)-7-(4-hydroxycyclohexyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]pentoxy]prop-1-ynyl]-2-methoxyanilino]propanamide is sourced from PubChem (CID 177212007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).