2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[2-[2-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]pyrimidin-4-yl]acetamide

C22H21F3N10O3 — CID 118476096

About 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[2-[2-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]pyrimidin-4-yl]acetamide

2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[2-[2-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]pyrimidin-4-yl]acetamide (PubChem CID 118476096) has the molecular formula C22H21F3N10O3 and a molecular weight of 530.47 g/mol. Its IUPAC name is 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[2-[2-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]pyrimidin-4-yl]acetamide.

Molecular Properties

• Compound Name: 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[2-[2-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]pyrimidin-4-yl]acetamide
• PubChem CID: 118476096
• Molecular Formula: C22H21F3N10O3
• Molecular Weight: 530.47 g/mol
• Exact Mass: 530.18
• IUPAC Name: 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[2-[2-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]pyrimidin-4-yl]acetamide
• SMILES: Cn1c(=O)c2c(ncn2CC(=O)Nc2ccnc(-c3cnc(N4CCC[C@H]4C(F)(F)F)nc3)n2)n(C)c1=O
• InChI: InChI=1S/C22H21F3N10O3/c1-32-18-16(19(37)33(2)21(32)38)34(11-29-18)10-15(36)30-14-5-6-26-17(31-14)12-8-27-20(28-9-12)35-7-3-4-13(35)22(23,24)25/h5-6,8-9,11,13H,3-4,7,10H2,1-2H3,(H,26,30,31,36)/t13-/m0/s1
• InChIKey: DTWHTCZBASQWSO-ZDUSSCGKSA-N
• XLogP: 0.85
• TPSA: 145.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.47
LogP ≤ 5	0.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[2-[2-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]pyrimidin-4-yl]acetamide?

The IUPAC name of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[2-[2-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]pyrimidin-4-yl]acetamide (CID 118476096) is 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[2-[2-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]pyrimidin-4-yl]acetamide.

What is the SMILES notation for 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[2-[2-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]pyrimidin-4-yl]acetamide?

The canonical SMILES for 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[2-[2-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]pyrimidin-4-yl]acetamide is Cn1c(=O)c2c(ncn2CC(=O)Nc2ccnc(-c3cnc(N4CCC[C@H]4C(F)(F)F)nc3)n2)n(C)c1=O.

What is the InChIKey of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[2-[2-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]pyrimidin-4-yl]acetamide?

The InChIKey is DTWHTCZBASQWSO-ZDUSSCGKSA-N. The full InChI is InChI=1S/C22H21F3N10O3/c1-32-18-16(19(37)33(2)21(32)38)34(11-29-18)10-15(36)30-14-5-6-26-17(31-14)12-8-27-20(28-9-12)35-7-3-4-13(35)22(23,24)25/h5-6,8-9,11,13H,3-4,7,10H2,1-2H3,(H,26,30,31,36)/t13-/m0/s1.

What are the key properties of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[2-[2-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]pyrimidin-4-yl]acetamide?

2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[2-[2-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]pyrimidin-4-yl]acetamide has a molecular weight of 530.47 g/mol, XLogP of 0.85, 5 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[2-[2-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]pyrimidin-4-yl]acetamide is sourced from PubChem (CID 118476096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).