2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(methylsulfanylmethyl)-N-[6-[2-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-2-pyridinyl]acetamide

C25H26F3N9O3S — CID 86727120

IUPAC2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(methylsulfanylmethyl)-N-[6-[2-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-2-pyridinyl]acetamide
SMILESCSCN(C(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C)c1cccc(-c2cnc(N3CCC[C@H]3C(F)(F)F)nc2)n1
InChIInChI=1S/C25H26F3N9O3S/c1-33-21-20(22(39)34(2)24(33)40)35(13-31-21)12-19(38)37(14-41-3)18-8-4-6-16(32-18)15-10-29-23(30-11-15)36-9-5-7-17(36)25(26,27)28/h4,6,8,10-11,13,17H,5,7,9,12,14H2,1-3H3/t17-/m0/s1
InChIKeyDUVYEXQJNIJSJM-KRWDZBQOSA-N
MW589.60 g/mol
LogP2.17
Rot. Bonds7

About 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(methylsulfanylmethyl)-N-[6-[2-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-2-pyridinyl]acetamide

2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(methylsulfanylmethyl)-N-[6-[2-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-2-pyridinyl]acetamide (PubChem CID 86727120) has the molecular formula C25H26F3N9O3S and a molecular weight of 589.60 g/mol. Its IUPAC name is 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(methylsulfanylmethyl)-N-[6-[2-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-2-pyridinyl]acetamide.

Molecular Properties

Compound Name2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(methylsulfanylmethyl)-N-[6-[2-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-2-pyridinyl]acetamide
PubChem CID86727120
Molecular FormulaC25H26F3N9O3S
Molecular Weight589.60 g/mol
Exact Mass589.18
IUPAC Name2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(methylsulfanylmethyl)-N-[6-[2-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-2-pyridinyl]acetamide
SMILESCSCN(C(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C)c1cccc(-c2cnc(N3CCC[C@H]3C(F)(F)F)nc2)n1
InChIInChI=1S/C25H26F3N9O3S/c1-33-21-20(22(39)34(2)24(33)40)35(13-31-21)12-19(38)37(14-41-3)18-8-4-6-16(32-18)15-10-29-23(30-11-15)36-9-5-7-17(36)25(26,27)28/h4,6,8,10-11,13,17H,5,7,9,12,14H2,1-3H3/t17-/m0/s1
InChIKeyDUVYEXQJNIJSJM-KRWDZBQOSA-N
XLogP2.17
TPSA124.04 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.60
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(methylsulfanylmethyl)-N-[6-[2-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-2-pyridinyl]acetamide?
The IUPAC name of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(methylsulfanylmethyl)-N-[6-[2-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-2-pyridinyl]acetamide (CID 86727120) is 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(methylsulfanylmethyl)-N-[6-[2-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-2-pyridinyl]acetamide.
What is the SMILES notation for 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(methylsulfanylmethyl)-N-[6-[2-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-2-pyridinyl]acetamide?
The canonical SMILES for 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(methylsulfanylmethyl)-N-[6-[2-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-2-pyridinyl]acetamide is CSCN(C(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C)c1cccc(-c2cnc(N3CCC[C@H]3C(F)(F)F)nc2)n1.
What is the InChIKey of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(methylsulfanylmethyl)-N-[6-[2-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-2-pyridinyl]acetamide?
The InChIKey is DUVYEXQJNIJSJM-KRWDZBQOSA-N. The full InChI is InChI=1S/C25H26F3N9O3S/c1-33-21-20(22(39)34(2)24(33)40)35(13-31-21)12-19(38)37(14-41-3)18-8-4-6-16(32-18)15-10-29-23(30-11-15)36-9-5-7-17(36)25(26,27)28/h4,6,8,10-11,13,17H,5,7,9,12,14H2,1-3H3/t17-/m0/s1.
What are the key properties of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(methylsulfanylmethyl)-N-[6-[2-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-2-pyridinyl]acetamide?
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(methylsulfanylmethyl)-N-[6-[2-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-2-pyridinyl]acetamide has a molecular weight of 589.60 g/mol, XLogP of 2.17, 7 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(methylsulfanylmethyl)-N-[6-[2-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-2-pyridinyl]acetamide is sourced from PubChem (CID 86727120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).