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

C23H23F3N10O3 — CID 118476083

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

(2S)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[2-[2-[3-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]pyrimidin-4-yl]propanamide (PubChem CID 118476083) has the molecular formula C23H23F3N10O3 and a molecular weight of 544.50 g/mol. Its IUPAC name is (2S)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[2-[2-[3-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]pyrimidin-4-yl]propanamide.

Molecular Properties

• Compound Name: (2S)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[2-[2-[3-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]pyrimidin-4-yl]propanamide
• PubChem CID: 118476083
• Molecular Formula: C23H23F3N10O3
• Molecular Weight: 544.50 g/mol
• Exact Mass: 544.19
• IUPAC Name: (2S)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[2-[2-[3-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]pyrimidin-4-yl]propanamide
• SMILES: C[C@@H](C(=O)Nc1ccnc(-c2cnc(N3CCC(C(F)(F)F)C3)nc2)n1)n1cnc2c1c(=O)n(C)c(=O)n2C
• InChI: InChI=1S/C23H23F3N10O3/c1-12(36-11-30-18-16(36)20(38)34(3)22(39)33(18)2)19(37)32-15-4-6-27-17(31-15)13-8-28-21(29-9-13)35-7-5-14(10-35)23(24,25)26/h4,6,8-9,11-12,14H,5,7,10H2,1-3H3,(H,27,31,32,37)/t12-,14?/m0/s1
• InChIKey: ZHLGKLWASNQMQW-NBFOIZRFSA-N
• XLogP: 1.27
• TPSA: 145.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.50
LogP ≤ 5	1.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

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

The IUPAC name of (2S)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[2-[2-[3-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]pyrimidin-4-yl]propanamide (CID 118476083) is (2S)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[2-[2-[3-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]pyrimidin-4-yl]propanamide.

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

The canonical SMILES for (2S)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[2-[2-[3-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]pyrimidin-4-yl]propanamide is C[C@@H](C(=O)Nc1ccnc(-c2cnc(N3CCC(C(F)(F)F)C3)nc2)n1)n1cnc2c1c(=O)n(C)c(=O)n2C.

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

The InChIKey is ZHLGKLWASNQMQW-NBFOIZRFSA-N. The full InChI is InChI=1S/C23H23F3N10O3/c1-12(36-11-30-18-16(36)20(38)34(3)22(39)33(18)2)19(37)32-15-4-6-27-17(31-15)13-8-28-21(29-9-13)35-7-5-14(10-35)23(24,25)26/h4,6,8-9,11-12,14H,5,7,10H2,1-3H3,(H,27,31,32,37)/t12-,14?/m0/s1.

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

(2S)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[2-[2-[3-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]pyrimidin-4-yl]propanamide has a molecular weight of 544.50 g/mol, XLogP of 1.27, 5 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[2-[2-[3-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]pyrimidin-4-yl]propanamide is sourced from PubChem (CID 118476083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).