bis(2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-[3-fluoro-4-[(2S)-2-methylpyrrolidin-1-yl]phenyl]-1,3-thiazol-2-yl]acetamide);hydrochloride

C46H49ClF2N14O6S2 — CID 158393057

About bis(2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-[3-fluoro-4-[(2S)-2-methylpyrrolidin-1-yl]phenyl]-1,3-thiazol-2-yl]acetamide);hydrochloride

bis(2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-[3-fluoro-4-[(2S)-2-methylpyrrolidin-1-yl]phenyl]-1,3-thiazol-2-yl]acetamide);hydrochloride (PubChem CID 158393057) has the molecular formula C46H49ClF2N14O6S2 and a molecular weight of 1031.57 g/mol. Its IUPAC name is bis(2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-[3-fluoro-4-[(2S)-2-methylpyrrolidin-1-yl]phenyl]-1,3-thiazol-2-yl]acetamide);hydrochloride.

Molecular Properties

• Compound Name: bis(2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-[3-fluoro-4-[(2S)-2-methylpyrrolidin-1-yl]phenyl]-1,3-thiazol-2-yl]acetamide);hydrochloride
• PubChem CID: 158393057
• Molecular Formula: C46H49ClF2N14O6S2
• Molecular Weight: 1031.57 g/mol
• Exact Mass: 1030.31
• IUPAC Name: bis(2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-[3-fluoro-4-[(2S)-2-methylpyrrolidin-1-yl]phenyl]-1,3-thiazol-2-yl]acetamide);hydrochloride
• SMILES: C[C@H]1CCCN1c1ccc(-c2csc(NC(=O)Cn3cnc4c3c(=O)n(C)c(=O)n4C)n2)cc1F.C[C@H]1CCCN1c1ccc(-c2csc(NC(=O)Cn3cnc4c3c(=O)n(C)c(=O)n4C)n2)cc1F.Cl
• InChI: InChI=1S/2C23H24FN7O3S.ClH/c2*1-13-5-4-8-31(13)17-7-6-14(9-15(17)24)16-11-35-22(26-16)27-18(32)10-30-12-25-20-19(30)21(33)29(3)23(34)28(20)2;/h2*6-7,9,11-13H,4-5,8,10H2,1-3H3,(H,26,27,32);1H/t2*13-;/m00./s1
• InChIKey: DMINHNJOGYATBW-DHHADUQMSA-N
• XLogP: 5.07
• TPSA: 214.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 20
• Rotatable Bonds: 10
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1031.57
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	20

Frequently Asked Questions

What is the IUPAC name of bis(2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-[3-fluoro-4-[(2S)-2-methylpyrrolidin-1-yl]phenyl]-1,3-thiazol-2-yl]acetamide);hydrochloride?

The IUPAC name of bis(2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-[3-fluoro-4-[(2S)-2-methylpyrrolidin-1-yl]phenyl]-1,3-thiazol-2-yl]acetamide);hydrochloride (CID 158393057) is bis(2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-[3-fluoro-4-[(2S)-2-methylpyrrolidin-1-yl]phenyl]-1,3-thiazol-2-yl]acetamide);hydrochloride.

What is the SMILES notation for bis(2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-[3-fluoro-4-[(2S)-2-methylpyrrolidin-1-yl]phenyl]-1,3-thiazol-2-yl]acetamide);hydrochloride?

The canonical SMILES for bis(2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-[3-fluoro-4-[(2S)-2-methylpyrrolidin-1-yl]phenyl]-1,3-thiazol-2-yl]acetamide);hydrochloride is C[C@H]1CCCN1c1ccc(-c2csc(NC(=O)Cn3cnc4c3c(=O)n(C)c(=O)n4C)n2)cc1F.C[C@H]1CCCN1c1ccc(-c2csc(NC(=O)Cn3cnc4c3c(=O)n(C)c(=O)n4C)n2)cc1F.Cl.

What is the InChIKey of bis(2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-[3-fluoro-4-[(2S)-2-methylpyrrolidin-1-yl]phenyl]-1,3-thiazol-2-yl]acetamide);hydrochloride?

The InChIKey is DMINHNJOGYATBW-DHHADUQMSA-N. The full InChI is InChI=1S/2C23H24FN7O3S.ClH/c2*1-13-5-4-8-31(13)17-7-6-14(9-15(17)24)16-11-35-22(26-16)27-18(32)10-30-12-25-20-19(30)21(33)29(3)23(34)28(20)2;/h2*6-7,9,11-13H,4-5,8,10H2,1-3H3,(H,26,27,32);1H/t2*13-;/m00./s1.

What are the key properties of bis(2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-[3-fluoro-4-[(2S)-2-methylpyrrolidin-1-yl]phenyl]-1,3-thiazol-2-yl]acetamide);hydrochloride?

bis(2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-[3-fluoro-4-[(2S)-2-methylpyrrolidin-1-yl]phenyl]-1,3-thiazol-2-yl]acetamide);hydrochloride has a molecular weight of 1031.57 g/mol, XLogP of 5.07, 10 rotatable bonds, 2 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for bis(2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-[3-fluoro-4-[(2S)-2-methylpyrrolidin-1-yl]phenyl]-1,3-thiazol-2-yl]acetamide);hydrochloride is sourced from PubChem (CID 158393057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).