N-[5-[[4-(pyrimidin-2-ylmethylsulfonyl)phenyl]methyl]pyrimidin-2-yl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine

C25H18N8O2S2 — CID 58414378

IUPACN-[5-[[4-(pyrimidin-2-ylmethylsulfonyl)phenyl]methyl]pyrimidin-2-yl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine
SMILESO=S(=O)(Cc1ncccn1)c1ccc(Cc2cnc(Nc3ncnc4c3sc3ncccc34)nc2)cc1
InChIInChI=1S/C25H18N8O2S2/c34-37(35,14-20-26-9-2-10-27-20)18-6-4-16(5-7-18)11-17-12-29-25(30-13-17)33-23-22-21(31-15-32-23)19-3-1-8-28-24(19)36-22/h1-10,12-13,15H,11,14H2,(H,29,30,31,32,33)
InChIKeyFFHCSZBVJZRLJA-UHFFFAOYSA-N
MW526.61 g/mol
LogP4.13
Rot. Bonds7

About N-[5-[[4-(pyrimidin-2-ylmethylsulfonyl)phenyl]methyl]pyrimidin-2-yl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine

N-[5-[[4-(pyrimidin-2-ylmethylsulfonyl)phenyl]methyl]pyrimidin-2-yl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine (PubChem CID 58414378) has the molecular formula C25H18N8O2S2 and a molecular weight of 526.61 g/mol. Its IUPAC name is N-[5-[[4-(pyrimidin-2-ylmethylsulfonyl)phenyl]methyl]pyrimidin-2-yl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine.

Molecular Properties

Compound NameN-[5-[[4-(pyrimidin-2-ylmethylsulfonyl)phenyl]methyl]pyrimidin-2-yl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine
PubChem CID58414378
Molecular FormulaC25H18N8O2S2
Molecular Weight526.61 g/mol
Exact Mass526.10
IUPAC NameN-[5-[[4-(pyrimidin-2-ylmethylsulfonyl)phenyl]methyl]pyrimidin-2-yl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine
SMILESO=S(=O)(Cc1ncccn1)c1ccc(Cc2cnc(Nc3ncnc4c3sc3ncccc34)nc2)cc1
InChIInChI=1S/C25H18N8O2S2/c34-37(35,14-20-26-9-2-10-27-20)18-6-4-16(5-7-18)11-17-12-29-25(30-13-17)33-23-22-21(31-15-32-23)19-3-1-8-28-24(19)36-22/h1-10,12-13,15H,11,14H2,(H,29,30,31,32,33)
InChIKeyFFHCSZBVJZRLJA-UHFFFAOYSA-N
XLogP4.13
TPSA136.40 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.61
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze N-[5-[[4-(pyrimidin-2-ylmethylsulfonyl)phenyl]methyl]pyrimidin-2-yl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine with MolForge

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Related Compounds

12-Phenyl-8-thia-3,5,10-triazatricyclo[7.4.0.0^{2,7}]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine
CID 25190906
8-Thia-3,5,10-triazatricyclo[7.4.0.0^{2,7}]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine
CID 25190908
5-(6-(3-(Methylsulfonyl)phenyl)-4-morpholinothieno[3,2-d]pyrimidin-2-yl)pyrimidin-2-amine
CID 46865531
5-(7-Methyl-6-(3-(methylsulfonyl)phenyl)-4-morpholinothieno[3,2-d]pyrimidin-2-yl)pyrimidin-2-amine
CID 46886375
6-Butylsulfinyl-4-phenyl-2-(1,3-thiazol-2-yl)thieno[2,3-d]pyrimidin-5-amine
CID 118059092
N-phenyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine
CID 2823823
N-[4-(4-ethylpiperazin-1-yl)phenyl]-7-(3-methylsulfonylphenyl)thieno[3,2-d]pyrimidin-2-amine
CID 164609988
N-[4-(4-ethylpiperazin-1-yl)phenyl]-7-pyridin-2-ylthieno[3,2-d]pyrimidin-2-amine
CID 164616904
5-methyl-2-(6-methylpyridin-2-yl)-N-(pyridin-4-yl)thieno[2,3-d]pyrimidin-4-amine
CID 45267044
2,4-difluoro-N-[2-methyl-5-(4-pyridin-4-ylthieno[2,3-d]pyrimidin-6-yl)-3-pyridinyl]benzenesulfonamide
CID 122178123
11,13-dimethyl-N-[(4-methylsulfonylphenyl)methyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine
CID 132254953
N-[5-(2-amino-4-methylthieno[2,3-d]pyrimidin-6-yl)-2-methyl-3-pyridinyl]-4-fluorobenzenesulfonamide
CID 141471202

Frequently Asked Questions

What is the IUPAC name of N-[5-[[4-(pyrimidin-2-ylmethylsulfonyl)phenyl]methyl]pyrimidin-2-yl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine?
The IUPAC name of N-[5-[[4-(pyrimidin-2-ylmethylsulfonyl)phenyl]methyl]pyrimidin-2-yl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine (CID 58414378) is N-[5-[[4-(pyrimidin-2-ylmethylsulfonyl)phenyl]methyl]pyrimidin-2-yl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine.
What is the SMILES notation for N-[5-[[4-(pyrimidin-2-ylmethylsulfonyl)phenyl]methyl]pyrimidin-2-yl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine?
The canonical SMILES for N-[5-[[4-(pyrimidin-2-ylmethylsulfonyl)phenyl]methyl]pyrimidin-2-yl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine is O=S(=O)(Cc1ncccn1)c1ccc(Cc2cnc(Nc3ncnc4c3sc3ncccc34)nc2)cc1.
What is the InChIKey of N-[5-[[4-(pyrimidin-2-ylmethylsulfonyl)phenyl]methyl]pyrimidin-2-yl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine?
The InChIKey is FFHCSZBVJZRLJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18N8O2S2/c34-37(35,14-20-26-9-2-10-27-20)18-6-4-16(5-7-18)11-17-12-29-25(30-13-17)33-23-22-21(31-15-32-23)19-3-1-8-28-24(19)36-22/h1-10,12-13,15H,11,14H2,(H,29,30,31,32,33).
What are the key properties of N-[5-[[4-(pyrimidin-2-ylmethylsulfonyl)phenyl]methyl]pyrimidin-2-yl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine?
N-[5-[[4-(pyrimidin-2-ylmethylsulfonyl)phenyl]methyl]pyrimidin-2-yl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine has a molecular weight of 526.61 g/mol, XLogP of 4.13, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[4-(pyrimidin-2-ylmethylsulfonyl)phenyl]methyl]pyrimidin-2-yl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine is sourced from PubChem (CID 58414378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).