N-(2,2-difluoroethyl)-6-[2-[3-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]imidazo[1,2-a]pyridine-3-carboxamide

C27H27F2N9O — CID 168773740

About N-(2,2-difluoroethyl)-6-[2-[3-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]imidazo[1,2-a]pyridine-3-carboxamide

N-(2,2-difluoroethyl)-6-[2-[3-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]imidazo[1,2-a]pyridine-3-carboxamide (PubChem CID 168773740) has the molecular formula C27H27F2N9O and a molecular weight of 531.57 g/mol. Its IUPAC name is N-(2,2-difluoroethyl)-6-[2-[3-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]imidazo[1,2-a]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-(2,2-difluoroethyl)-6-[2-[3-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]imidazo[1,2-a]pyridine-3-carboxamide
• PubChem CID: 168773740
• Molecular Formula: C27H27F2N9O
• Molecular Weight: 531.57 g/mol
• Exact Mass: 531.23
• IUPAC Name: N-(2,2-difluoroethyl)-6-[2-[3-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]imidazo[1,2-a]pyridine-3-carboxamide
• SMILES: CN1CCN(c2cccc(Nc3ncc4c(-c5ccc6ncc(C(=O)NCC(F)F)n6c5)c[nH]c4n3)c2)CC1
• InChI: InChI=1S/C27H27F2N9O/c1-36-7-9-37(10-8-36)19-4-2-3-18(11-19)34-27-33-13-21-20(12-31-25(21)35-27)17-5-6-24-30-14-22(38(24)16-17)26(39)32-15-23(28)29/h2-6,11-14,16,23H,7-10,15H2,1H3,(H,32,39)(H2,31,33,34,35)
• InChIKey: JMDBQTUOSCSSLU-UHFFFAOYSA-N
• XLogP: 3.76
• TPSA: 106.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.57
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-(2,2-difluoroethyl)-6-[2-[3-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]imidazo[1,2-a]pyridine-3-carboxamide?

The IUPAC name of N-(2,2-difluoroethyl)-6-[2-[3-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]imidazo[1,2-a]pyridine-3-carboxamide (CID 168773740) is N-(2,2-difluoroethyl)-6-[2-[3-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]imidazo[1,2-a]pyridine-3-carboxamide.

What is the SMILES notation for N-(2,2-difluoroethyl)-6-[2-[3-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]imidazo[1,2-a]pyridine-3-carboxamide?

The canonical SMILES for N-(2,2-difluoroethyl)-6-[2-[3-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]imidazo[1,2-a]pyridine-3-carboxamide is CN1CCN(c2cccc(Nc3ncc4c(-c5ccc6ncc(C(=O)NCC(F)F)n6c5)c[nH]c4n3)c2)CC1.

What is the InChIKey of N-(2,2-difluoroethyl)-6-[2-[3-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]imidazo[1,2-a]pyridine-3-carboxamide?

The InChIKey is JMDBQTUOSCSSLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F2N9O/c1-36-7-9-37(10-8-36)19-4-2-3-18(11-19)34-27-33-13-21-20(12-31-25(21)35-27)17-5-6-24-30-14-22(38(24)16-17)26(39)32-15-23(28)29/h2-6,11-14,16,23H,7-10,15H2,1H3,(H,32,39)(H2,31,33,34,35).

What are the key properties of N-(2,2-difluoroethyl)-6-[2-[3-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]imidazo[1,2-a]pyridine-3-carboxamide?

N-(2,2-difluoroethyl)-6-[2-[3-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]imidazo[1,2-a]pyridine-3-carboxamide has a molecular weight of 531.57 g/mol, XLogP of 3.76, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,2-difluoroethyl)-6-[2-[3-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]imidazo[1,2-a]pyridine-3-carboxamide is sourced from PubChem (CID 168773740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).