2-[5-[[2-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-1,3-thiazol-2-yl]-3-hydroxy-7-[(4-methylpiperazin-1-yl)methyl]-1H-pyrrolo[1,2-a]pyrimidin-4-one

C26H31FN6O2S — CID 136653224

About 2-[5-[[2-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-1,3-thiazol-2-yl]-3-hydroxy-7-[(4-methylpiperazin-1-yl)methyl]-1H-pyrrolo[1,2-a]pyrimidin-4-one

2-[5-[[2-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-1,3-thiazol-2-yl]-3-hydroxy-7-[(4-methylpiperazin-1-yl)methyl]-1H-pyrrolo[1,2-a]pyrimidin-4-one (PubChem CID 136653224) has the molecular formula C26H31FN6O2S and a molecular weight of 510.64 g/mol. Its IUPAC name is 2-[5-[[2-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-1,3-thiazol-2-yl]-3-hydroxy-7-[(4-methylpiperazin-1-yl)methyl]-1H-pyrrolo[1,2-a]pyrimidin-4-one.

Molecular Properties

• Compound Name: 2-[5-[[2-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-1,3-thiazol-2-yl]-3-hydroxy-7-[(4-methylpiperazin-1-yl)methyl]-1H-pyrrolo[1,2-a]pyrimidin-4-one
• PubChem CID: 136653224
• Molecular Formula: C26H31FN6O2S
• Molecular Weight: 510.64 g/mol
• Exact Mass: 510.22
• IUPAC Name: 2-[5-[[2-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-1,3-thiazol-2-yl]-3-hydroxy-7-[(4-methylpiperazin-1-yl)methyl]-1H-pyrrolo[1,2-a]pyrimidin-4-one
• SMILES: CN(C)Cc1cc(F)ccc1Cc1cnc(-c2[nH]c3cc(CN4CCN(C)CC4)cn3c(=O)c2O)s1
• InChI: InChI=1S/C26H31FN6O2S/c1-30(2)16-19-11-20(27)5-4-18(19)12-21-13-28-25(36-21)23-24(34)26(35)33-15-17(10-22(33)29-23)14-32-8-6-31(3)7-9-32/h4-5,10-11,13,15,29,34H,6-9,12,14,16H2,1-3H3
• InChIKey: QRWSQMVESNWCEW-UHFFFAOYSA-N
• XLogP: 3.00
• TPSA: 80.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.64
LogP ≤ 5	3.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[5-[[2-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-1,3-thiazol-2-yl]-3-hydroxy-7-[(4-methylpiperazin-1-yl)methyl]-1H-pyrrolo[1,2-a]pyrimidin-4-one?

The IUPAC name of 2-[5-[[2-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-1,3-thiazol-2-yl]-3-hydroxy-7-[(4-methylpiperazin-1-yl)methyl]-1H-pyrrolo[1,2-a]pyrimidin-4-one (CID 136653224) is 2-[5-[[2-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-1,3-thiazol-2-yl]-3-hydroxy-7-[(4-methylpiperazin-1-yl)methyl]-1H-pyrrolo[1,2-a]pyrimidin-4-one.

What is the SMILES notation for 2-[5-[[2-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-1,3-thiazol-2-yl]-3-hydroxy-7-[(4-methylpiperazin-1-yl)methyl]-1H-pyrrolo[1,2-a]pyrimidin-4-one?

The canonical SMILES for 2-[5-[[2-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-1,3-thiazol-2-yl]-3-hydroxy-7-[(4-methylpiperazin-1-yl)methyl]-1H-pyrrolo[1,2-a]pyrimidin-4-one is CN(C)Cc1cc(F)ccc1Cc1cnc(-c2[nH]c3cc(CN4CCN(C)CC4)cn3c(=O)c2O)s1.

What is the InChIKey of 2-[5-[[2-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-1,3-thiazol-2-yl]-3-hydroxy-7-[(4-methylpiperazin-1-yl)methyl]-1H-pyrrolo[1,2-a]pyrimidin-4-one?

The InChIKey is QRWSQMVESNWCEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31FN6O2S/c1-30(2)16-19-11-20(27)5-4-18(19)12-21-13-28-25(36-21)23-24(34)26(35)33-15-17(10-22(33)29-23)14-32-8-6-31(3)7-9-32/h4-5,10-11,13,15,29,34H,6-9,12,14,16H2,1-3H3.

What are the key properties of 2-[5-[[2-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-1,3-thiazol-2-yl]-3-hydroxy-7-[(4-methylpiperazin-1-yl)methyl]-1H-pyrrolo[1,2-a]pyrimidin-4-one?

2-[5-[[2-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-1,3-thiazol-2-yl]-3-hydroxy-7-[(4-methylpiperazin-1-yl)methyl]-1H-pyrrolo[1,2-a]pyrimidin-4-one has a molecular weight of 510.64 g/mol, XLogP of 3.00, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[[2-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-1,3-thiazol-2-yl]-3-hydroxy-7-[(4-methylpiperazin-1-yl)methyl]-1H-pyrrolo[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 136653224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).