2-[3-[[2-(5-ethylpyrimidin-2-yl)-3,4-dihydro-1H-isoquinolin-5-yl]oxy]azetidin-1-yl]-6-sulfanyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine

C25H29N7OS — CID 143852528

IUPAC2-[3-[[2-(5-ethylpyrimidin-2-yl)-3,4-dihydro-1H-isoquinolin-5-yl]oxy]azetidin-1-yl]-6-sulfanyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
SMILESCCc1cnc(N2CCc3c(cccc3OC3CN(c4ncc5c(n4)CCN(S)C5)C3)C2)nc1
InChIInChI=1S/C25H29N7OS/c1-2-17-10-26-24(27-11-17)30-8-6-21-18(13-30)4-3-5-23(21)33-20-15-31(16-20)25-28-12-19-14-32(34)9-7-22(19)29-25/h3-5,10-12,20,34H,2,6-9,13-16H2,1H3
InChIKeyUIJCHLNHAVVTIB-UHFFFAOYSA-N
MW475.62 g/mol
LogP2.86
Rot. Bonds5

About 2-[3-[[2-(5-ethylpyrimidin-2-yl)-3,4-dihydro-1H-isoquinolin-5-yl]oxy]azetidin-1-yl]-6-sulfanyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine

2-[3-[[2-(5-ethylpyrimidin-2-yl)-3,4-dihydro-1H-isoquinolin-5-yl]oxy]azetidin-1-yl]-6-sulfanyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine (PubChem CID 143852528) has the molecular formula C25H29N7OS and a molecular weight of 475.62 g/mol. Its IUPAC name is 2-[3-[[2-(5-ethylpyrimidin-2-yl)-3,4-dihydro-1H-isoquinolin-5-yl]oxy]azetidin-1-yl]-6-sulfanyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine.

Molecular Properties

Compound Name2-[3-[[2-(5-ethylpyrimidin-2-yl)-3,4-dihydro-1H-isoquinolin-5-yl]oxy]azetidin-1-yl]-6-sulfanyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
PubChem CID143852528
Molecular FormulaC25H29N7OS
Molecular Weight475.62 g/mol
Exact Mass475.22
IUPAC Name2-[3-[[2-(5-ethylpyrimidin-2-yl)-3,4-dihydro-1H-isoquinolin-5-yl]oxy]azetidin-1-yl]-6-sulfanyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
SMILESCCc1cnc(N2CCc3c(cccc3OC3CN(c4ncc5c(n4)CCN(S)C5)C3)C2)nc1
InChIInChI=1S/C25H29N7OS/c1-2-17-10-26-24(27-11-17)30-8-6-21-18(13-30)4-3-5-23(21)33-20-15-31(16-20)25-28-12-19-14-32(34)9-7-22(19)29-25/h3-5,10-12,20,34H,2,6-9,13-16H2,1H3
InChIKeyUIJCHLNHAVVTIB-UHFFFAOYSA-N
XLogP2.86
TPSA70.51 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.62
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 2-[3-[[2-(5-ethylpyrimidin-2-yl)-3,4-dihydro-1H-isoquinolin-5-yl]oxy]azetidin-1-yl]-6-sulfanyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine with MolForge

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Related Compounds

2-[3-[[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]methoxy]pyrrolidin-1-yl]-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine
CID 143852541
6-[(2-methoxyphenyl)methyl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 20960920
2-(4-ethylpiperazin-1-yl)-6-[(2-methoxyphenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 20960721
6-sulfanyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-amine
CID 143852547
6-[(3-fluorophenyl)methyl]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 20960851
6-propyl-2-(4-propylpiperazin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 20960813
ethyl 3-(2-amino-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)benzoate
CID 86695814
2-(6-chloro-2-ethyl-5-methylpyrimidin-4-yl)-5-methoxy-3,4-dihydro-1H-isoquinoline
CID 133450591
6-[(2-ethoxyphenyl)methyl]-2-[4-(4-methoxyphenyl)piperazin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 20960753
5-ethoxy-2-methyl-3,4-dihydro-1H-isoquinoline
CID 11790021
6-[(3-bromophenyl)methyl]-2-(4-methylpiperidin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 46346067
2-[1-(5-ethylpyrimidin-2-yl)pyrrolidin-3-yl]oxy-5-methoxypyrimidine
CID 163348119

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[2-(5-ethylpyrimidin-2-yl)-3,4-dihydro-1H-isoquinolin-5-yl]oxy]azetidin-1-yl]-6-sulfanyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine?
The IUPAC name of 2-[3-[[2-(5-ethylpyrimidin-2-yl)-3,4-dihydro-1H-isoquinolin-5-yl]oxy]azetidin-1-yl]-6-sulfanyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine (CID 143852528) is 2-[3-[[2-(5-ethylpyrimidin-2-yl)-3,4-dihydro-1H-isoquinolin-5-yl]oxy]azetidin-1-yl]-6-sulfanyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine.
What is the SMILES notation for 2-[3-[[2-(5-ethylpyrimidin-2-yl)-3,4-dihydro-1H-isoquinolin-5-yl]oxy]azetidin-1-yl]-6-sulfanyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine?
The canonical SMILES for 2-[3-[[2-(5-ethylpyrimidin-2-yl)-3,4-dihydro-1H-isoquinolin-5-yl]oxy]azetidin-1-yl]-6-sulfanyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine is CCc1cnc(N2CCc3c(cccc3OC3CN(c4ncc5c(n4)CCN(S)C5)C3)C2)nc1.
What is the InChIKey of 2-[3-[[2-(5-ethylpyrimidin-2-yl)-3,4-dihydro-1H-isoquinolin-5-yl]oxy]azetidin-1-yl]-6-sulfanyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine?
The InChIKey is UIJCHLNHAVVTIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N7OS/c1-2-17-10-26-24(27-11-17)30-8-6-21-18(13-30)4-3-5-23(21)33-20-15-31(16-20)25-28-12-19-14-32(34)9-7-22(19)29-25/h3-5,10-12,20,34H,2,6-9,13-16H2,1H3.
What are the key properties of 2-[3-[[2-(5-ethylpyrimidin-2-yl)-3,4-dihydro-1H-isoquinolin-5-yl]oxy]azetidin-1-yl]-6-sulfanyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine?
2-[3-[[2-(5-ethylpyrimidin-2-yl)-3,4-dihydro-1H-isoquinolin-5-yl]oxy]azetidin-1-yl]-6-sulfanyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine has a molecular weight of 475.62 g/mol, XLogP of 2.86, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[2-(5-ethylpyrimidin-2-yl)-3,4-dihydro-1H-isoquinolin-5-yl]oxy]azetidin-1-yl]-6-sulfanyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine is sourced from PubChem (CID 143852528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).