(2S)-2-[3-methyl-1-(oxetan-3-ylmethyl)-2,6-dioxopurin-7-yl]-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanamide

C23H21F3N8O4 — CID 118961077

IUPAC(2S)-2-[3-methyl-1-(oxetan-3-ylmethyl)-2,6-dioxopurin-7-yl]-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanamide
SMILESC[C@@H](C(=O)Nc1cccc(-c2cnc(C(F)(F)F)nc2)n1)n1cnc2c1c(=O)n(CC1COC1)c(=O)n2C
InChIInChI=1S/C23H21F3N8O4/c1-12(34-11-29-18-17(34)20(36)33(22(37)32(18)2)8-13-9-38-10-13)19(35)31-16-5-3-4-15(30-16)14-6-27-21(28-7-14)23(24,25)26/h3-7,11-13H,8-10H2,1-2H3,(H,30,31,35)/t12-/m0/s1
InChIKeyHNDIXWLREJYYBI-LBPRGKRZSA-N
MW530.47 g/mol
LogP1.61
Rot. Bonds6

About (2S)-2-[3-methyl-1-(oxetan-3-ylmethyl)-2,6-dioxopurin-7-yl]-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanamide

(2S)-2-[3-methyl-1-(oxetan-3-ylmethyl)-2,6-dioxopurin-7-yl]-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanamide (PubChem CID 118961077) has the molecular formula C23H21F3N8O4 and a molecular weight of 530.47 g/mol. Its IUPAC name is (2S)-2-[3-methyl-1-(oxetan-3-ylmethyl)-2,6-dioxopurin-7-yl]-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanamide.

Molecular Properties

Compound Name(2S)-2-[3-methyl-1-(oxetan-3-ylmethyl)-2,6-dioxopurin-7-yl]-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanamide
PubChem CID118961077
Molecular FormulaC23H21F3N8O4
Molecular Weight530.47 g/mol
Exact Mass530.16
IUPAC Name(2S)-2-[3-methyl-1-(oxetan-3-ylmethyl)-2,6-dioxopurin-7-yl]-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanamide
SMILESC[C@@H](C(=O)Nc1cccc(-c2cnc(C(F)(F)F)nc2)n1)n1cnc2c1c(=O)n(CC1COC1)c(=O)n2C
InChIInChI=1S/C23H21F3N8O4/c1-12(34-11-29-18-17(34)20(36)33(22(37)32(18)2)8-13-9-38-10-13)19(35)31-16-5-3-4-15(30-16)14-6-27-21(28-7-14)23(24,25)26/h3-7,11-13H,8-10H2,1-2H3,(H,30,31,35)/t12-/m0/s1
InChIKeyHNDIXWLREJYYBI-LBPRGKRZSA-N
XLogP1.61
TPSA138.82 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.47
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-methyl-1-(oxetan-3-ylmethyl)-2,6-dioxopurin-7-yl]-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanamide?
The IUPAC name of (2S)-2-[3-methyl-1-(oxetan-3-ylmethyl)-2,6-dioxopurin-7-yl]-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanamide (CID 118961077) is (2S)-2-[3-methyl-1-(oxetan-3-ylmethyl)-2,6-dioxopurin-7-yl]-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanamide.
What is the SMILES notation for (2S)-2-[3-methyl-1-(oxetan-3-ylmethyl)-2,6-dioxopurin-7-yl]-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanamide?
The canonical SMILES for (2S)-2-[3-methyl-1-(oxetan-3-ylmethyl)-2,6-dioxopurin-7-yl]-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanamide is C[C@@H](C(=O)Nc1cccc(-c2cnc(C(F)(F)F)nc2)n1)n1cnc2c1c(=O)n(CC1COC1)c(=O)n2C.
What is the InChIKey of (2S)-2-[3-methyl-1-(oxetan-3-ylmethyl)-2,6-dioxopurin-7-yl]-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanamide?
The InChIKey is HNDIXWLREJYYBI-LBPRGKRZSA-N. The full InChI is InChI=1S/C23H21F3N8O4/c1-12(34-11-29-18-17(34)20(36)33(22(37)32(18)2)8-13-9-38-10-13)19(35)31-16-5-3-4-15(30-16)14-6-27-21(28-7-14)23(24,25)26/h3-7,11-13H,8-10H2,1-2H3,(H,30,31,35)/t12-/m0/s1.
What are the key properties of (2S)-2-[3-methyl-1-(oxetan-3-ylmethyl)-2,6-dioxopurin-7-yl]-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanamide?
(2S)-2-[3-methyl-1-(oxetan-3-ylmethyl)-2,6-dioxopurin-7-yl]-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanamide has a molecular weight of 530.47 g/mol, XLogP of 1.61, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-methyl-1-(oxetan-3-ylmethyl)-2,6-dioxopurin-7-yl]-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanamide is sourced from PubChem (CID 118961077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).