1-(6-bromo-8,9-dimethyl-3-methylsulfanyl-8,9-dihydropyrido[3,2-f]quinazolin-1-yl)pyrrolidin-3-ol

C18H21BrN4OS — CID 172596287

IUPAC1-(6-bromo-8,9-dimethyl-3-methylsulfanyl-8,9-dihydropyrido[3,2-f]quinazolin-1-yl)pyrrolidin-3-ol
SMILESCSc1nc(N2CCC(O)C2)c2c3c(c(Br)cc2n1)=NC(C)C(C)C=3
InChIInChI=1S/C18H21BrN4OS/c1-9-6-12-15-14(7-13(19)16(12)20-10(9)2)21-18(25-3)22-17(15)23-5-4-11(24)8-23/h6-7,9-11,24H,4-5,8H2,1-3H3
InChIKeyYSBJIOLNTJUIJA-UHFFFAOYSA-N
MW421.36 g/mol
LogP2.12
Rot. Bonds2

About 1-(6-bromo-8,9-dimethyl-3-methylsulfanyl-8,9-dihydropyrido[3,2-f]quinazolin-1-yl)pyrrolidin-3-ol

1-(6-bromo-8,9-dimethyl-3-methylsulfanyl-8,9-dihydropyrido[3,2-f]quinazolin-1-yl)pyrrolidin-3-ol (PubChem CID 172596287) has the molecular formula C18H21BrN4OS and a molecular weight of 421.36 g/mol. Its IUPAC name is 1-(6-bromo-8,9-dimethyl-3-methylsulfanyl-8,9-dihydropyrido[3,2-f]quinazolin-1-yl)pyrrolidin-3-ol.

Molecular Properties

Compound Name1-(6-bromo-8,9-dimethyl-3-methylsulfanyl-8,9-dihydropyrido[3,2-f]quinazolin-1-yl)pyrrolidin-3-ol
PubChem CID172596287
Molecular FormulaC18H21BrN4OS
Molecular Weight421.36 g/mol
Exact Mass420.06
IUPAC Name1-(6-bromo-8,9-dimethyl-3-methylsulfanyl-8,9-dihydropyrido[3,2-f]quinazolin-1-yl)pyrrolidin-3-ol
SMILESCSc1nc(N2CCC(O)C2)c2c3c(c(Br)cc2n1)=NC(C)C(C)C=3
InChIInChI=1S/C18H21BrN4OS/c1-9-6-12-15-14(7-13(19)16(12)20-10(9)2)21-18(25-3)22-17(15)23-5-4-11(24)8-23/h6-7,9-11,24H,4-5,8H2,1-3H3
InChIKeyYSBJIOLNTJUIJA-UHFFFAOYSA-N
XLogP2.12
TPSA61.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.36
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(5Z)-7-bromo-6-butan-2-ylimino-5-ethylidene-2-ethylsulfanyl-8-fluoroquinazolin-4-yl]piperidin-3-ol
CID 172596279
1-[(5Z)-6-butan-2-ylimino-5-ethylidene-2-ethylsulfanyl-8-phosphanylquinazolin-4-yl]piperidin-4-ol;ethane
CID 172596136
1-[8-[(5Z)-7-bromo-6-butan-2-ylimino-2-chloro-5-ethylidenequinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-3-yl]propan-2-ol
CID 172596201
1-[(5Z)-7-bromo-6-butan-2-ylimino-2-(2-butyl-2-methylheptoxy)-5-ethylidenequinazolin-4-yl]-3-methylpyrrolidin-3-ol;sulfane
CID 172596215
1-[8-(6-Bromo-3-chloro-8,9-dimethyl-8,9-dihydropyrido[3,2-f]quinazolin-1-yl)-3,8-diazabicyclo[3.2.1]octan-3-yl]propan-2-ol
CID 172596268
1-[6-Bromo-3-[ethyl-bis(sulfanyl)-lambda4-sulfanyl]-5,8,9-trimethyl-8,9-dihydropyrido[3,2-f]quinazolin-1-yl]piperidin-3-ol
CID 172596293
1-[3-[(5Z)-7-bromo-6-butan-2-ylimino-2-chloro-5-ethylidenequinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propan-2-ol
CID 172596332
1-[(5Z)-7-bromo-6-butan-2-ylimino-2-chloro-5-ethylidenequinazolin-4-yl]azepan-4-ol
CID 172596457
1-[(5Z)-7-bromo-6-butan-2-ylimino-5-ethylidene-2-ethylsulfanyl-8-methylquinazolin-4-yl]piperidin-3-ol
CID 172596590
1-[(5Z)-7-bromo-6-butan-2-ylimino-2-(2-butyl-2-methyloctoxy)-5-ethylidenequinazolin-4-yl]pyrrolidin-3-ol;sulfane
CID 172596667
1-[(5Z)-6-butan-2-ylimino-5-ethylidene-2-ethylsulfanyl-8-phosphanylquinazolin-4-yl]piperidin-4-ol
CID 172596137
1-[(5Z)-7-bromo-6-butan-2-ylimino-2-(2-butyl-2-methyloctoxy)-5-ethylidenequinazolin-4-yl]pyrrolidin-3-ol
CID 172596668

Frequently Asked Questions

What is the IUPAC name of 1-(6-bromo-8,9-dimethyl-3-methylsulfanyl-8,9-dihydropyrido[3,2-f]quinazolin-1-yl)pyrrolidin-3-ol?
The IUPAC name of 1-(6-bromo-8,9-dimethyl-3-methylsulfanyl-8,9-dihydropyrido[3,2-f]quinazolin-1-yl)pyrrolidin-3-ol (CID 172596287) is 1-(6-bromo-8,9-dimethyl-3-methylsulfanyl-8,9-dihydropyrido[3,2-f]quinazolin-1-yl)pyrrolidin-3-ol.
What is the SMILES notation for 1-(6-bromo-8,9-dimethyl-3-methylsulfanyl-8,9-dihydropyrido[3,2-f]quinazolin-1-yl)pyrrolidin-3-ol?
The canonical SMILES for 1-(6-bromo-8,9-dimethyl-3-methylsulfanyl-8,9-dihydropyrido[3,2-f]quinazolin-1-yl)pyrrolidin-3-ol is CSc1nc(N2CCC(O)C2)c2c3c(c(Br)cc2n1)=NC(C)C(C)C=3.
What is the InChIKey of 1-(6-bromo-8,9-dimethyl-3-methylsulfanyl-8,9-dihydropyrido[3,2-f]quinazolin-1-yl)pyrrolidin-3-ol?
The InChIKey is YSBJIOLNTJUIJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BrN4OS/c1-9-6-12-15-14(7-13(19)16(12)20-10(9)2)21-18(25-3)22-17(15)23-5-4-11(24)8-23/h6-7,9-11,24H,4-5,8H2,1-3H3.
What are the key properties of 1-(6-bromo-8,9-dimethyl-3-methylsulfanyl-8,9-dihydropyrido[3,2-f]quinazolin-1-yl)pyrrolidin-3-ol?
1-(6-bromo-8,9-dimethyl-3-methylsulfanyl-8,9-dihydropyrido[3,2-f]quinazolin-1-yl)pyrrolidin-3-ol has a molecular weight of 421.36 g/mol, XLogP of 2.12, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-bromo-8,9-dimethyl-3-methylsulfanyl-8,9-dihydropyrido[3,2-f]quinazolin-1-yl)pyrrolidin-3-ol is sourced from PubChem (CID 172596287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).