1-[(2R,4S)-4-[4-amino-5-[2-(1-cyclopropyl-4,6-difluorobenzimidazol-5-yl)ethynyl]pyrrolo[2,3-d]pyrimidin-7-yl]-2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one

C27H25F2N7O2 — CID 162382355

About 1-[(2R,4S)-4-[4-amino-5-[2-(1-cyclopropyl-4,6-difluorobenzimidazol-5-yl)ethynyl]pyrrolo[2,3-d]pyrimidin-7-yl]-2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one

1-[(2R,4S)-4-[4-amino-5-[2-(1-cyclopropyl-4,6-difluorobenzimidazol-5-yl)ethynyl]pyrrolo[2,3-d]pyrimidin-7-yl]-2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 162382355) has the molecular formula C27H25F2N7O2 and a molecular weight of 517.54 g/mol. Its IUPAC name is 1-[(2R,4S)-4-[4-amino-5-[2-(1-cyclopropyl-4,6-difluorobenzimidazol-5-yl)ethynyl]pyrrolo[2,3-d]pyrimidin-7-yl]-2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[(2R,4S)-4-[4-amino-5-[2-(1-cyclopropyl-4,6-difluorobenzimidazol-5-yl)ethynyl]pyrrolo[2,3-d]pyrimidin-7-yl]-2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one
• PubChem CID: 162382355
• Molecular Formula: C27H25F2N7O2
• Molecular Weight: 517.54 g/mol
• Exact Mass: 517.20
• IUPAC Name: 1-[(2R,4S)-4-[4-amino-5-[2-(1-cyclopropyl-4,6-difluorobenzimidazol-5-yl)ethynyl]pyrrolo[2,3-d]pyrimidin-7-yl]-2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1C[C@@H](n2cc(C#Cc3c(F)cc4c(ncn4C4CC4)c3F)c3c(N)ncnc32)C[C@@H]1COC
• InChI: InChI=1S/C27H25F2N7O2/c1-3-22(37)34-11-17(8-18(34)12-38-2)35-10-15(23-26(30)31-13-32-27(23)35)4-7-19-20(28)9-21-25(24(19)29)33-14-36(21)16-5-6-16/h3,9-10,13-14,16-18H,1,5-6,8,11-12H2,2H3,(H2,30,31,32)/t17-,18+/m0/s1
• InChIKey: DXLYWAQMCVTWQW-ZWKOTPCHSA-N
• XLogP: 3.35
• TPSA: 104.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.54
LogP ≤ 5	3.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,4S)-4-[4-amino-5-[2-(1-cyclopropyl-4,6-difluorobenzimidazol-5-yl)ethynyl]pyrrolo[2,3-d]pyrimidin-7-yl]-2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[(2R,4S)-4-[4-amino-5-[2-(1-cyclopropyl-4,6-difluorobenzimidazol-5-yl)ethynyl]pyrrolo[2,3-d]pyrimidin-7-yl]-2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one (CID 162382355) is 1-[(2R,4S)-4-[4-amino-5-[2-(1-cyclopropyl-4,6-difluorobenzimidazol-5-yl)ethynyl]pyrrolo[2,3-d]pyrimidin-7-yl]-2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[(2R,4S)-4-[4-amino-5-[2-(1-cyclopropyl-4,6-difluorobenzimidazol-5-yl)ethynyl]pyrrolo[2,3-d]pyrimidin-7-yl]-2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[(2R,4S)-4-[4-amino-5-[2-(1-cyclopropyl-4,6-difluorobenzimidazol-5-yl)ethynyl]pyrrolo[2,3-d]pyrimidin-7-yl]-2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one is C=CC(=O)N1C[C@@H](n2cc(C#Cc3c(F)cc4c(ncn4C4CC4)c3F)c3c(N)ncnc32)C[C@@H]1COC.

What is the InChIKey of 1-[(2R,4S)-4-[4-amino-5-[2-(1-cyclopropyl-4,6-difluorobenzimidazol-5-yl)ethynyl]pyrrolo[2,3-d]pyrimidin-7-yl]-2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one?

The InChIKey is DXLYWAQMCVTWQW-ZWKOTPCHSA-N. The full InChI is InChI=1S/C27H25F2N7O2/c1-3-22(37)34-11-17(8-18(34)12-38-2)35-10-15(23-26(30)31-13-32-27(23)35)4-7-19-20(28)9-21-25(24(19)29)33-14-36(21)16-5-6-16/h3,9-10,13-14,16-18H,1,5-6,8,11-12H2,2H3,(H2,30,31,32)/t17-,18+/m0/s1.

What are the key properties of 1-[(2R,4S)-4-[4-amino-5-[2-(1-cyclopropyl-4,6-difluorobenzimidazol-5-yl)ethynyl]pyrrolo[2,3-d]pyrimidin-7-yl]-2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one?

1-[(2R,4S)-4-[4-amino-5-[2-(1-cyclopropyl-4,6-difluorobenzimidazol-5-yl)ethynyl]pyrrolo[2,3-d]pyrimidin-7-yl]-2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 517.54 g/mol, XLogP of 3.35, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R,4S)-4-[4-amino-5-[2-(1-cyclopropyl-4,6-difluorobenzimidazol-5-yl)ethynyl]pyrrolo[2,3-d]pyrimidin-7-yl]-2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 162382355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).