6-[[5-bromo-6-ethyl-4-(3-hydroxyazetidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-3-(cyclopropylmethyl)-1H-pyrimidine-2,4-dione

C19H21BrN6O3S — CID 89460562

IUPAC6-[[5-bromo-6-ethyl-4-(3-hydroxyazetidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-3-(cyclopropylmethyl)-1H-pyrimidine-2,4-dione
SMILESCCc1[nH]c2nc(Sc3cc(=O)n(CC4CC4)c(=O)[nH]3)nc(N3CC(O)C3)c2c1Br
InChIInChI=1S/C19H21BrN6O3S/c1-2-11-15(20)14-16(21-11)23-18(24-17(14)25-7-10(27)8-25)30-12-5-13(28)26(19(29)22-12)6-9-3-4-9/h5,9-10,27H,2-4,6-8H2,1H3,(H,22,29)(H,21,23,24)
InChIKeyDZSFUQILIVLYJS-UHFFFAOYSA-N
MW493.39 g/mol
LogP1.87
Rot. Bonds6

About 6-[[5-bromo-6-ethyl-4-(3-hydroxyazetidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-3-(cyclopropylmethyl)-1H-pyrimidine-2,4-dione

6-[[5-bromo-6-ethyl-4-(3-hydroxyazetidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-3-(cyclopropylmethyl)-1H-pyrimidine-2,4-dione (PubChem CID 89460562) has the molecular formula C19H21BrN6O3S and a molecular weight of 493.39 g/mol. Its IUPAC name is 6-[[5-bromo-6-ethyl-4-(3-hydroxyazetidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-3-(cyclopropylmethyl)-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-[[5-bromo-6-ethyl-4-(3-hydroxyazetidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-3-(cyclopropylmethyl)-1H-pyrimidine-2,4-dione
PubChem CID89460562
Molecular FormulaC19H21BrN6O3S
Molecular Weight493.39 g/mol
Exact Mass492.06
IUPAC Name6-[[5-bromo-6-ethyl-4-(3-hydroxyazetidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-3-(cyclopropylmethyl)-1H-pyrimidine-2,4-dione
SMILESCCc1[nH]c2nc(Sc3cc(=O)n(CC4CC4)c(=O)[nH]3)nc(N3CC(O)C3)c2c1Br
InChIInChI=1S/C19H21BrN6O3S/c1-2-11-15(20)14-16(21-11)23-18(24-17(14)25-7-10(27)8-25)30-12-5-13(28)26(19(29)22-12)6-9-3-4-9/h5,9-10,27H,2-4,6-8H2,1H3,(H,22,29)(H,21,23,24)
InChIKeyDZSFUQILIVLYJS-UHFFFAOYSA-N
XLogP1.87
TPSA119.90 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.39
LogP ≤ 51.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 6-[[5-bromo-6-ethyl-4-(3-hydroxyazetidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-3-(cyclopropylmethyl)-1H-pyrimidine-2,4-dione with MolForge

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Related Compounds

6-[[5-bromo-6-ethyl-4-(3-hydroxyazetidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-3-(2-cyclohexylethyl)-1H-pyrimidine-2,4-dione
CID 89460558
6-[[5-chloro-6-ethyl-4-(3-hydroxyazetidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-3-propyl-1H-pyrimidine-2,4-dione
CID 89460685
2-[6-[[6-ethyl-4-(3-hydroxyazetidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-2,4-dioxo-1H-pyrimidin-3-yl]acetic acid
CID 123835878
N-[1-(5-bromo-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)azetidin-3-yl]methanesulfonamide
CID 89460571
7-[[4-(3-aminopyrrolidin-1-yl)-5-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-4-(2-hydroxyethyl)pyrido[2,3-b]pyrazin-3-one
CID 126562690
1-[5-chloro-2-(2,6-dimethoxypyrimidin-4-yl)sulfanyl-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]azetidin-3-ol;dihydrochloride
CID 162310568
ethyl 2-[4-amino-7-[[5-chloro-6-ethyl-4-(3-hydroxyazetidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]pyrido[3,2-d]pyrimidin-2-yl]acetate;bis(2,2,2-trifluoroacetic acid)
CID 158278742
(2R)-N-[[1-(5-chloro-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)azetidin-3-yl]methyl]-5-oxopyrrolidine-2-carboxamide
CID 126551077
ethyl 2-[[1-[5-chloro-6-ethyl-2-(1,5-naphthyridin-3-ylsulfanyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-3-yl]methylamino]-2-oxoacetate
CID 89460947
(3R)-1-(5-chloro-6-ethyl-2-quinolin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-amine
CID 71720625
[1-(5-chloro-6-ethyl-2-pyrimidin-5-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)azetidin-3-yl]methanamine
CID 89460800
1-[5-chloro-2-(2,4-diaminopyrido[3,2-d]pyrimidin-7-yl)sulfanyl-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]azetidine-3-carboxylic acid
CID 89460697

Frequently Asked Questions

What is the IUPAC name of 6-[[5-bromo-6-ethyl-4-(3-hydroxyazetidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-3-(cyclopropylmethyl)-1H-pyrimidine-2,4-dione?
The IUPAC name of 6-[[5-bromo-6-ethyl-4-(3-hydroxyazetidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-3-(cyclopropylmethyl)-1H-pyrimidine-2,4-dione (CID 89460562) is 6-[[5-bromo-6-ethyl-4-(3-hydroxyazetidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-3-(cyclopropylmethyl)-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 6-[[5-bromo-6-ethyl-4-(3-hydroxyazetidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-3-(cyclopropylmethyl)-1H-pyrimidine-2,4-dione?
The canonical SMILES for 6-[[5-bromo-6-ethyl-4-(3-hydroxyazetidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-3-(cyclopropylmethyl)-1H-pyrimidine-2,4-dione is CCc1[nH]c2nc(Sc3cc(=O)n(CC4CC4)c(=O)[nH]3)nc(N3CC(O)C3)c2c1Br.
What is the InChIKey of 6-[[5-bromo-6-ethyl-4-(3-hydroxyazetidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-3-(cyclopropylmethyl)-1H-pyrimidine-2,4-dione?
The InChIKey is DZSFUQILIVLYJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21BrN6O3S/c1-2-11-15(20)14-16(21-11)23-18(24-17(14)25-7-10(27)8-25)30-12-5-13(28)26(19(29)22-12)6-9-3-4-9/h5,9-10,27H,2-4,6-8H2,1H3,(H,22,29)(H,21,23,24).
What are the key properties of 6-[[5-bromo-6-ethyl-4-(3-hydroxyazetidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-3-(cyclopropylmethyl)-1H-pyrimidine-2,4-dione?
6-[[5-bromo-6-ethyl-4-(3-hydroxyazetidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-3-(cyclopropylmethyl)-1H-pyrimidine-2,4-dione has a molecular weight of 493.39 g/mol, XLogP of 1.87, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[5-bromo-6-ethyl-4-(3-hydroxyazetidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-3-(cyclopropylmethyl)-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 89460562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).