2-[3,8-dimethyl-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

C29H29F3N10O3 — CID 145452908

IUPAC2-[3,8-dimethyl-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
SMILESCC1=NC2C(C(=O)N(Cc3ccccn3)C(=O)N2C)N1CC(=O)Nc1cccc(-c2cnc(N3CCC[C@H]3C(F)(F)F)nc2)n1
InChIInChI=1S/C29H29F3N10O3/c1-17-36-25-24(26(44)42(28(45)39(25)2)15-19-7-3-4-11-33-19)41(17)16-23(43)38-22-10-5-8-20(37-22)18-13-34-27(35-14-18)40-12-6-9-21(40)29(30,31)32/h3-5,7-8,10-11,13-14,21,24-25H,6,9,12,15-16H2,1-2H3,(H,37,38,43)/t21-,24?,25?/m0/s1
InChIKeyZMILAZZOCDSSHR-ANYOXOOPSA-N
MW622.61 g/mol
LogP2.93
Rot. Bonds7

About 2-[3,8-dimethyl-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-[3,8-dimethyl-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 145452908) has the molecular formula C29H29F3N10O3 and a molecular weight of 622.61 g/mol. Its IUPAC name is 2-[3,8-dimethyl-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-[3,8-dimethyl-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 CID145452908
Molecular FormulaC29H29F3N10O3
Molecular Weight622.61 g/mol
Exact Mass622.24
IUPAC Name2-[3,8-dimethyl-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
SMILESCC1=NC2C(C(=O)N(Cc3ccccn3)C(=O)N2C)N1CC(=O)Nc1cccc(-c2cnc(N3CCC[C@H]3C(F)(F)F)nc2)n1
InChIInChI=1S/C29H29F3N10O3/c1-17-36-25-24(26(44)42(28(45)39(25)2)15-19-7-3-4-11-33-19)41(17)16-23(43)38-22-10-5-8-20(37-22)18-13-34-27(35-14-18)40-12-6-9-21(40)29(30,31)32/h3-5,7-8,10-11,13-14,21,24-25H,6,9,12,15-16H2,1-2H3,(H,37,38,43)/t21-,24?,25?/m0/s1
InChIKeyZMILAZZOCDSSHR-ANYOXOOPSA-N
XLogP2.93
TPSA140.12 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500622.61
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 2-[3,8-dimethyl-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3,8-dimethyl-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-[3,8-dimethyl-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 145452908) is 2-[3,8-dimethyl-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-[3,8-dimethyl-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-[3,8-dimethyl-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 CC1=NC2C(C(=O)N(Cc3ccccn3)C(=O)N2C)N1CC(=O)Nc1cccc(-c2cnc(N3CCC[C@H]3C(F)(F)F)nc2)n1.
What is the InChIKey of 2-[3,8-dimethyl-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 ZMILAZZOCDSSHR-ANYOXOOPSA-N. The full InChI is InChI=1S/C29H29F3N10O3/c1-17-36-25-24(26(44)42(28(45)39(25)2)15-19-7-3-4-11-33-19)41(17)16-23(43)38-22-10-5-8-20(37-22)18-13-34-27(35-14-18)40-12-6-9-21(40)29(30,31)32/h3-5,7-8,10-11,13-14,21,24-25H,6,9,12,15-16H2,1-2H3,(H,37,38,43)/t21-,24?,25?/m0/s1.
What are the key properties of 2-[3,8-dimethyl-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-[3,8-dimethyl-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 622.61 g/mol, XLogP of 2.93, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,8-dimethyl-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 145452908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).