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

C28H27F3N10O3 — CID 139269468

IUPAC2-[3-methyl-2,6-dioxo-1-(pyridin-2-ylmethyl)-4,5-dihydropurin-7-yl]-N-[6-[2-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-2-pyridinyl]acetamide
SMILESCN1C(=O)N(Cc2ccccn2)C(=O)C2C1N=CN2CC(=O)Nc1cccc(-c2cnc(N3CCC[C@H]3C(F)(F)F)nc2)n1
InChIInChI=1S/C28H27F3N10O3/c1-38-24-23(25(43)41(27(38)44)14-18-6-2-3-10-32-18)39(16-35-24)15-22(42)37-21-9-4-7-19(36-21)17-12-33-26(34-13-17)40-11-5-8-20(40)28(29,30)31/h2-4,6-7,9-10,12-13,16,20,23-24H,5,8,11,14-15H2,1H3,(H,36,37,42)/t20-,23?,24?/m0/s1
InChIKeyPZLPXHVYTNSOHN-XOYNAWAESA-N
MW608.59 g/mol
LogP2.54
Rot. Bonds7

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

2-[3-methyl-2,6-dioxo-1-(pyridin-2-ylmethyl)-4,5-dihydropurin-7-yl]-N-[6-[2-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-2-pyridinyl]acetamide (PubChem CID 139269468) has the molecular formula C28H27F3N10O3 and a molecular weight of 608.59 g/mol. Its IUPAC name is 2-[3-methyl-2,6-dioxo-1-(pyridin-2-ylmethyl)-4,5-dihydropurin-7-yl]-N-[6-[2-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-2-pyridinyl]acetamide.

Molecular Properties

Compound Name2-[3-methyl-2,6-dioxo-1-(pyridin-2-ylmethyl)-4,5-dihydropurin-7-yl]-N-[6-[2-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-2-pyridinyl]acetamide
PubChem CID139269468
Molecular FormulaC28H27F3N10O3
Molecular Weight608.59 g/mol
Exact Mass608.22
IUPAC Name2-[3-methyl-2,6-dioxo-1-(pyridin-2-ylmethyl)-4,5-dihydropurin-7-yl]-N-[6-[2-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-2-pyridinyl]acetamide
SMILESCN1C(=O)N(Cc2ccccn2)C(=O)C2C1N=CN2CC(=O)Nc1cccc(-c2cnc(N3CCC[C@H]3C(F)(F)F)nc2)n1
InChIInChI=1S/C28H27F3N10O3/c1-38-24-23(25(43)41(27(38)44)14-18-6-2-3-10-32-18)39(16-35-24)15-22(42)37-21-9-4-7-19(36-21)17-12-33-26(34-13-17)40-11-5-8-20(40)28(29,30)31/h2-4,6-7,9-10,12-13,16,20,23-24H,5,8,11,14-15H2,1H3,(H,36,37,42)/t20-,23?,24?/m0/s1
InChIKeyPZLPXHVYTNSOHN-XOYNAWAESA-N
XLogP2.54
TPSA140.12 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500608.59
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-[3-methyl-2,6-dioxo-1-(pyridin-2-ylmethyl)-4,5-dihydropurin-7-yl]-N-[6-[2-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-2-pyridinyl]acetamide?
The IUPAC name of 2-[3-methyl-2,6-dioxo-1-(pyridin-2-ylmethyl)-4,5-dihydropurin-7-yl]-N-[6-[2-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-2-pyridinyl]acetamide (CID 139269468) is 2-[3-methyl-2,6-dioxo-1-(pyridin-2-ylmethyl)-4,5-dihydropurin-7-yl]-N-[6-[2-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-2-pyridinyl]acetamide.
What is the SMILES notation for 2-[3-methyl-2,6-dioxo-1-(pyridin-2-ylmethyl)-4,5-dihydropurin-7-yl]-N-[6-[2-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-2-pyridinyl]acetamide?
The canonical SMILES for 2-[3-methyl-2,6-dioxo-1-(pyridin-2-ylmethyl)-4,5-dihydropurin-7-yl]-N-[6-[2-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-2-pyridinyl]acetamide is CN1C(=O)N(Cc2ccccn2)C(=O)C2C1N=CN2CC(=O)Nc1cccc(-c2cnc(N3CCC[C@H]3C(F)(F)F)nc2)n1.
What is the InChIKey of 2-[3-methyl-2,6-dioxo-1-(pyridin-2-ylmethyl)-4,5-dihydropurin-7-yl]-N-[6-[2-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-2-pyridinyl]acetamide?
The InChIKey is PZLPXHVYTNSOHN-XOYNAWAESA-N. The full InChI is InChI=1S/C28H27F3N10O3/c1-38-24-23(25(43)41(27(38)44)14-18-6-2-3-10-32-18)39(16-35-24)15-22(42)37-21-9-4-7-19(36-21)17-12-33-26(34-13-17)40-11-5-8-20(40)28(29,30)31/h2-4,6-7,9-10,12-13,16,20,23-24H,5,8,11,14-15H2,1H3,(H,36,37,42)/t20-,23?,24?/m0/s1.
What are the key properties of 2-[3-methyl-2,6-dioxo-1-(pyridin-2-ylmethyl)-4,5-dihydropurin-7-yl]-N-[6-[2-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-2-pyridinyl]acetamide?
2-[3-methyl-2,6-dioxo-1-(pyridin-2-ylmethyl)-4,5-dihydropurin-7-yl]-N-[6-[2-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-2-pyridinyl]acetamide has a molecular weight of 608.59 g/mol, XLogP of 2.54, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-methyl-2,6-dioxo-1-(pyridin-2-ylmethyl)-4,5-dihydropurin-7-yl]-N-[6-[2-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-2-pyridinyl]acetamide is sourced from PubChem (CID 139269468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).