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

C23H23F3N10O3 — CID 90286402

IUPAC(2S)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[6-[2-[2-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]pyrazin-2-yl]propanamide
SMILESC[C@@H](C(=O)Nc1cncc(-c2cnc(N3CCCC3C(F)(F)F)nc2)n1)n1cnc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C23H23F3N10O3/c1-12(36-11-30-18-17(36)20(38)34(3)22(39)33(18)2)19(37)32-16-10-27-9-14(31-16)13-7-28-21(29-8-13)35-6-4-5-15(35)23(24,25)26/h7-12,15H,4-6H2,1-3H3,(H,31,32,37)/t12-,15?/m0/s1
InChIKeyRWEVECSVDALWAJ-SFVWDYPZSA-N
MW544.50 g/mol
LogP1.41
Rot. Bonds5

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

(2S)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[6-[2-[2-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]pyrazin-2-yl]propanamide (PubChem CID 90286402) 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-[6-[2-[2-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]pyrazin-2-yl]propanamide.

Molecular Properties

Compound Name(2S)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[6-[2-[2-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]pyrazin-2-yl]propanamide
PubChem CID90286402
Molecular FormulaC23H23F3N10O3
Molecular Weight544.50 g/mol
Exact Mass544.19
IUPAC Name(2S)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[6-[2-[2-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]pyrazin-2-yl]propanamide
SMILESC[C@@H](C(=O)Nc1cncc(-c2cnc(N3CCCC3C(F)(F)F)nc2)n1)n1cnc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C23H23F3N10O3/c1-12(36-11-30-18-17(36)20(38)34(3)22(39)33(18)2)19(37)32-16-10-27-9-14(31-16)13-7-28-21(29-8-13)35-6-4-5-15(35)23(24,25)26/h7-12,15H,4-6H2,1-3H3,(H,31,32,37)/t12-,15?/m0/s1
InChIKeyRWEVECSVDALWAJ-SFVWDYPZSA-N
XLogP1.41
TPSA145.72 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.50
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[6-[2-[2-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]pyrazin-2-yl]propanamide?
The IUPAC name of (2S)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[6-[2-[2-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]pyrazin-2-yl]propanamide (CID 90286402) is (2S)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[6-[2-[2-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]pyrazin-2-yl]propanamide.
What is the SMILES notation for (2S)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[6-[2-[2-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]pyrazin-2-yl]propanamide?
The canonical SMILES for (2S)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[6-[2-[2-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]pyrazin-2-yl]propanamide is C[C@@H](C(=O)Nc1cncc(-c2cnc(N3CCCC3C(F)(F)F)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-[6-[2-[2-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]pyrazin-2-yl]propanamide?
The InChIKey is RWEVECSVDALWAJ-SFVWDYPZSA-N. The full InChI is InChI=1S/C23H23F3N10O3/c1-12(36-11-30-18-17(36)20(38)34(3)22(39)33(18)2)19(37)32-16-10-27-9-14(31-16)13-7-28-21(29-8-13)35-6-4-5-15(35)23(24,25)26/h7-12,15H,4-6H2,1-3H3,(H,31,32,37)/t12-,15?/m0/s1.
What are the key properties of (2S)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[6-[2-[2-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]pyrazin-2-yl]propanamide?
(2S)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[6-[2-[2-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]pyrazin-2-yl]propanamide has a molecular weight of 544.50 g/mol, XLogP of 1.41, 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-[6-[2-[2-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]pyrazin-2-yl]propanamide is sourced from PubChem (CID 90286402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).