(2S)-2-[3-methyl-2,6-dioxo-1-(pyridin-2-ylmethyl)-4,5-dihydropurin-7-yl]-N-[6-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propanamide

C26H23F3N8O3 — CID 139269293

IUPAC(2S)-2-[3-methyl-2,6-dioxo-1-(pyridin-2-ylmethyl)-4,5-dihydropurin-7-yl]-N-[6-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propanamide
SMILESC[C@@H](C(=O)Nc1cccc(-c2ccc(C(F)(F)F)nc2)n1)N1C=NC2C1C(=O)N(Cc1ccccn1)C(=O)N2C
InChIInChI=1S/C26H23F3N8O3/c1-15(23(38)34-20-8-5-7-18(33-20)16-9-10-19(31-12-16)26(27,28)29)37-14-32-22-21(37)24(39)36(25(40)35(22)2)13-17-6-3-4-11-30-17/h3-12,14-15,21-22H,13H2,1-2H3,(H,33,34,38)/t15-,21?,22?/m0/s1
InChIKeyDQXLANSIDPRPAI-NYMDZQDESA-N
MW552.52 g/mol
LogP3.02
Rot. Bonds6

About (2S)-2-[3-methyl-2,6-dioxo-1-(pyridin-2-ylmethyl)-4,5-dihydropurin-7-yl]-N-[6-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propanamide

(2S)-2-[3-methyl-2,6-dioxo-1-(pyridin-2-ylmethyl)-4,5-dihydropurin-7-yl]-N-[6-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propanamide (PubChem CID 139269293) has the molecular formula C26H23F3N8O3 and a molecular weight of 552.52 g/mol. Its IUPAC name is (2S)-2-[3-methyl-2,6-dioxo-1-(pyridin-2-ylmethyl)-4,5-dihydropurin-7-yl]-N-[6-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propanamide.

Molecular Properties

Compound Name(2S)-2-[3-methyl-2,6-dioxo-1-(pyridin-2-ylmethyl)-4,5-dihydropurin-7-yl]-N-[6-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propanamide
PubChem CID139269293
Molecular FormulaC26H23F3N8O3
Molecular Weight552.52 g/mol
Exact Mass552.18
IUPAC Name(2S)-2-[3-methyl-2,6-dioxo-1-(pyridin-2-ylmethyl)-4,5-dihydropurin-7-yl]-N-[6-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propanamide
SMILESC[C@@H](C(=O)Nc1cccc(-c2ccc(C(F)(F)F)nc2)n1)N1C=NC2C1C(=O)N(Cc1ccccn1)C(=O)N2C
InChIInChI=1S/C26H23F3N8O3/c1-15(23(38)34-20-8-5-7-18(33-20)16-9-10-19(31-12-16)26(27,28)29)37-14-32-22-21(37)24(39)36(25(40)35(22)2)13-17-6-3-4-11-30-17/h3-12,14-15,21-22H,13H2,1-2H3,(H,33,34,38)/t15-,21?,22?/m0/s1
InChIKeyDQXLANSIDPRPAI-NYMDZQDESA-N
XLogP3.02
TPSA123.99 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.52
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (2S)-2-[3-methyl-2,6-dioxo-1-(pyridin-2-ylmethyl)-4,5-dihydropurin-7-yl]-N-[6-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propanamide with MolForge

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Launch Full Analysis

Related Compounds

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CID 118873253
Wnt-974
CID 46926973
Las-101057
CID 16071896
2-[3-(2,2-Difluoro-2-pyridin-2-yl-ethylamino)-6-methyl-2-oxo-2H-pyrazin-1-yl]-N-(3-fluoro-4-methyl-pyridin-2-ylmethyl)-acetamide
CID 447221
1H-Pyrrolo(3,2-c)pyridine-1-acetamide, 4-(2-methyl-4-pyridinyl)-N-(5-(2-pyrazinyl)-2-pyridinyl)-
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CID 46927297
N-(6-Amino-2-methyl-pyridin-3-ylmethyl)-2-[6-methyl-2-oxo-3-(2-pyridin-3-yl-ethylamino)-2H-pyrazin-1-yl]-acetamide
CID 10884041
N-(6-Amino-2-methyl-pyridin-3-ylmethyl)-2-[6-methyl-2-oxo-3-(2-pyridin-2-yl-ethylamino)-2H-pyrazin-1-yl]-acetamide
CID 11004075
N-[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(pyridin-2-ylmethyl)azepan-3-yl]-4-(2-oxo-2,3-dihydro-1H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide
CID 11387595
N-[2,3'-Bipyridin]-6'-yl-2',3-dimethyl[2,4'-bipyridine]-5-acetamide
CID 46927131
US10251893, Cpd 126
CID 46927132
US10251893, Cpd 128
CID 46927133

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-methyl-2,6-dioxo-1-(pyridin-2-ylmethyl)-4,5-dihydropurin-7-yl]-N-[6-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propanamide?
The IUPAC name of (2S)-2-[3-methyl-2,6-dioxo-1-(pyridin-2-ylmethyl)-4,5-dihydropurin-7-yl]-N-[6-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propanamide (CID 139269293) is (2S)-2-[3-methyl-2,6-dioxo-1-(pyridin-2-ylmethyl)-4,5-dihydropurin-7-yl]-N-[6-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propanamide.
What is the SMILES notation for (2S)-2-[3-methyl-2,6-dioxo-1-(pyridin-2-ylmethyl)-4,5-dihydropurin-7-yl]-N-[6-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propanamide?
The canonical SMILES for (2S)-2-[3-methyl-2,6-dioxo-1-(pyridin-2-ylmethyl)-4,5-dihydropurin-7-yl]-N-[6-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propanamide is C[C@@H](C(=O)Nc1cccc(-c2ccc(C(F)(F)F)nc2)n1)N1C=NC2C1C(=O)N(Cc1ccccn1)C(=O)N2C.
What is the InChIKey of (2S)-2-[3-methyl-2,6-dioxo-1-(pyridin-2-ylmethyl)-4,5-dihydropurin-7-yl]-N-[6-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propanamide?
The InChIKey is DQXLANSIDPRPAI-NYMDZQDESA-N. The full InChI is InChI=1S/C26H23F3N8O3/c1-15(23(38)34-20-8-5-7-18(33-20)16-9-10-19(31-12-16)26(27,28)29)37-14-32-22-21(37)24(39)36(25(40)35(22)2)13-17-6-3-4-11-30-17/h3-12,14-15,21-22H,13H2,1-2H3,(H,33,34,38)/t15-,21?,22?/m0/s1.
What are the key properties of (2S)-2-[3-methyl-2,6-dioxo-1-(pyridin-2-ylmethyl)-4,5-dihydropurin-7-yl]-N-[6-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propanamide?
(2S)-2-[3-methyl-2,6-dioxo-1-(pyridin-2-ylmethyl)-4,5-dihydropurin-7-yl]-N-[6-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propanamide has a molecular weight of 552.52 g/mol, XLogP of 3.02, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-methyl-2,6-dioxo-1-(pyridin-2-ylmethyl)-4,5-dihydropurin-7-yl]-N-[6-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propanamide is sourced from PubChem (CID 139269293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).