5-(2-methylpyrimidin-4-yl)-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one

C19H15N5OS — CID 171542077

IUPAC5-(2-methylpyrimidin-4-yl)-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one
SMILESCc1nccc(-c2ccc3c(ccc4sc5c(c43)NCCNC5=O)n2)n1
InChIInChI=1S/C19H15N5OS/c1-10-20-7-6-14(23-10)13-3-2-11-12(24-13)4-5-15-16(11)17-18(26-15)19(25)22-9-8-21-17/h2-7,21H,8-9H2,1H3,(H,22,25)
InChIKeyFQIRQIONGOOGKF-UHFFFAOYSA-N
MW361.43 g/mol
LogP3.37
Rot. Bonds1

About 5-(2-methylpyrimidin-4-yl)-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one

5-(2-methylpyrimidin-4-yl)-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one (PubChem CID 171542077) has the molecular formula C19H15N5OS and a molecular weight of 361.43 g/mol. Its IUPAC name is 5-(2-methylpyrimidin-4-yl)-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one.

Molecular Properties

Compound Name5-(2-methylpyrimidin-4-yl)-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one
PubChem CID171542077
Molecular FormulaC19H15N5OS
Molecular Weight361.43 g/mol
Exact Mass361.10
IUPAC Name5-(2-methylpyrimidin-4-yl)-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one
SMILESCc1nccc(-c2ccc3c(ccc4sc5c(c43)NCCNC5=O)n2)n1
InChIInChI=1S/C19H15N5OS/c1-10-20-7-6-14(23-10)13-3-2-11-12(24-13)4-5-15-16(11)17-18(26-15)19(25)22-9-8-21-17/h2-7,21H,8-9H2,1H3,(H,22,25)
InChIKeyFQIRQIONGOOGKF-UHFFFAOYSA-N
XLogP3.37
TPSA79.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.43
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 5-(2-methylpyrimidin-4-yl)-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one with MolForge

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Related Compounds

ethane;5-(3-propan-2-ylphenyl)-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one
CID 171838547
(15R)-15-methyl-5-pyrimidin-5-yl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one
CID 45270159
11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,8,12(18)-pentaene-5,13-dione
CID 129074425
(15R)-5-(2-ethynyl-4-pyridinyl)-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one
CID 171542335
5-[(6-fluoropyrimidin-4-yl)-(2-methoxyethyl)amino]-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one
CID 138525194
(15R)-5-(2-amino-4-methylphenyl)-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one;ethane
CID 144714966
N-[2-(1-methylpiperidin-4-yl)-5-(13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-5-yl)phenyl]prop-2-enamide
CID 144714901
(15R)-5-(2-ethynyl-5-methyl-4-pyridinyl)-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one
CID 171542293
5,6,7-trimethyl-16-(6-methyl-3-pyridinyl)-10-thia-3,15-diazatetracyclo[9.8.0.02,9.014,19]nonadeca-1(11),2(9),12,14(19),15,17-hexaen-8-one
CID 123944495
5-[2-chloro-5-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)pyrimidin-4-yl]oxy-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one
CID 166855182
(15R)-5-(6-ethenyl-2,3-dimethyl-4-pyridinyl)-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one
CID 171541939
(15R)-5-[1-(azetidin-3-yl)pyrazol-4-yl]-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one
CID 177311181

Frequently Asked Questions

What is the IUPAC name of 5-(2-methylpyrimidin-4-yl)-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one?
The IUPAC name of 5-(2-methylpyrimidin-4-yl)-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one (CID 171542077) is 5-(2-methylpyrimidin-4-yl)-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one.
What is the SMILES notation for 5-(2-methylpyrimidin-4-yl)-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one?
The canonical SMILES for 5-(2-methylpyrimidin-4-yl)-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one is Cc1nccc(-c2ccc3c(ccc4sc5c(c43)NCCNC5=O)n2)n1.
What is the InChIKey of 5-(2-methylpyrimidin-4-yl)-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one?
The InChIKey is FQIRQIONGOOGKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N5OS/c1-10-20-7-6-14(23-10)13-3-2-11-12(24-13)4-5-15-16(11)17-18(26-15)19(25)22-9-8-21-17/h2-7,21H,8-9H2,1H3,(H,22,25).
What are the key properties of 5-(2-methylpyrimidin-4-yl)-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one?
5-(2-methylpyrimidin-4-yl)-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one has a molecular weight of 361.43 g/mol, XLogP of 3.37, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-methylpyrimidin-4-yl)-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one is sourced from PubChem (CID 171542077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).