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

C26H23F3N10O3S — CID 118961133

IUPAC2-[3-methyl-2,6-dioxo-1-(pyridin-2-ylmethyl)purin-7-yl]-N-[2-[2-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-1,3-thiazol-4-yl]acetamide
SMILESCn1c(=O)n(Cc2ccccn2)c(=O)c2c1ncn2CC(=O)Nc1csc(-c2cnc(N3CCC[C@H]3C(F)(F)F)nc2)n1
InChIInChI=1S/C26H23F3N10O3S/c1-36-21-20(23(41)39(25(36)42)11-16-5-2-3-7-30-16)37(14-33-21)12-19(40)34-18-13-43-22(35-18)15-9-31-24(32-10-15)38-8-4-6-17(38)26(27,28)29/h2-3,5,7,9-10,13-14,17H,4,6,8,11-12H2,1H3,(H,34,40)/t17-/m0/s1
InChIKeyIYRSSUYHSVATPS-KRWDZBQOSA-N
MW612.60 g/mol
LogP2.42
Rot. Bonds7

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

2-[3-methyl-2,6-dioxo-1-(pyridin-2-ylmethyl)purin-7-yl]-N-[2-[2-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-1,3-thiazol-4-yl]acetamide (PubChem CID 118961133) has the molecular formula C26H23F3N10O3S and a molecular weight of 612.60 g/mol. Its IUPAC name is 2-[3-methyl-2,6-dioxo-1-(pyridin-2-ylmethyl)purin-7-yl]-N-[2-[2-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-1,3-thiazol-4-yl]acetamide.

Molecular Properties

Compound Name2-[3-methyl-2,6-dioxo-1-(pyridin-2-ylmethyl)purin-7-yl]-N-[2-[2-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-1,3-thiazol-4-yl]acetamide
PubChem CID118961133
Molecular FormulaC26H23F3N10O3S
Molecular Weight612.60 g/mol
Exact Mass612.16
IUPAC Name2-[3-methyl-2,6-dioxo-1-(pyridin-2-ylmethyl)purin-7-yl]-N-[2-[2-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-1,3-thiazol-4-yl]acetamide
SMILESCn1c(=O)n(Cc2ccccn2)c(=O)c2c1ncn2CC(=O)Nc1csc(-c2cnc(N3CCC[C@H]3C(F)(F)F)nc2)n1
InChIInChI=1S/C26H23F3N10O3S/c1-36-21-20(23(41)39(25(36)42)11-16-5-2-3-7-30-16)37(14-33-21)12-19(40)34-18-13-43-22(35-18)15-9-31-24(32-10-15)38-8-4-6-17(38)26(27,28)29/h2-3,5,7,9-10,13-14,17H,4,6,8,11-12H2,1H3,(H,34,40)/t17-/m0/s1
InChIKeyIYRSSUYHSVATPS-KRWDZBQOSA-N
XLogP2.42
TPSA145.72 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.60
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

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Frequently Asked Questions

What is the IUPAC name of 2-[3-methyl-2,6-dioxo-1-(pyridin-2-ylmethyl)purin-7-yl]-N-[2-[2-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-1,3-thiazol-4-yl]acetamide?
The IUPAC name of 2-[3-methyl-2,6-dioxo-1-(pyridin-2-ylmethyl)purin-7-yl]-N-[2-[2-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-1,3-thiazol-4-yl]acetamide (CID 118961133) is 2-[3-methyl-2,6-dioxo-1-(pyridin-2-ylmethyl)purin-7-yl]-N-[2-[2-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-1,3-thiazol-4-yl]acetamide.
What is the SMILES notation for 2-[3-methyl-2,6-dioxo-1-(pyridin-2-ylmethyl)purin-7-yl]-N-[2-[2-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-1,3-thiazol-4-yl]acetamide?
The canonical SMILES for 2-[3-methyl-2,6-dioxo-1-(pyridin-2-ylmethyl)purin-7-yl]-N-[2-[2-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-1,3-thiazol-4-yl]acetamide is Cn1c(=O)n(Cc2ccccn2)c(=O)c2c1ncn2CC(=O)Nc1csc(-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)purin-7-yl]-N-[2-[2-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-1,3-thiazol-4-yl]acetamide?
The InChIKey is IYRSSUYHSVATPS-KRWDZBQOSA-N. The full InChI is InChI=1S/C26H23F3N10O3S/c1-36-21-20(23(41)39(25(36)42)11-16-5-2-3-7-30-16)37(14-33-21)12-19(40)34-18-13-43-22(35-18)15-9-31-24(32-10-15)38-8-4-6-17(38)26(27,28)29/h2-3,5,7,9-10,13-14,17H,4,6,8,11-12H2,1H3,(H,34,40)/t17-/m0/s1.
What are the key properties of 2-[3-methyl-2,6-dioxo-1-(pyridin-2-ylmethyl)purin-7-yl]-N-[2-[2-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-1,3-thiazol-4-yl]acetamide?
2-[3-methyl-2,6-dioxo-1-(pyridin-2-ylmethyl)purin-7-yl]-N-[2-[2-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-1,3-thiazol-4-yl]acetamide has a molecular weight of 612.60 g/mol, XLogP of 2.42, 7 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-methyl-2,6-dioxo-1-(pyridin-2-ylmethyl)purin-7-yl]-N-[2-[2-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-1,3-thiazol-4-yl]acetamide is sourced from PubChem (CID 118961133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).