2-[2-(azetidin-1-yl)-2-oxoethyl]sulfanyl-4-(2-chloro-5-hydroxy-4-methoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile

C19H16ClN5O3S — CID 71449572

IUPAC2-[2-(azetidin-1-yl)-2-oxoethyl]sulfanyl-4-(2-chloro-5-hydroxy-4-methoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
SMILESCOc1cc(Cl)c(-c2nc(SCC(=O)N3CCC3)nc3[nH]cc(C#N)c23)cc1O
InChIInChI=1S/C19H16ClN5O3S/c1-28-14-6-12(20)11(5-13(14)26)17-16-10(7-21)8-22-18(16)24-19(23-17)29-9-15(27)25-3-2-4-25/h5-6,8,26H,2-4,9H2,1H3,(H,22,23,24)
InChIKeyDDQOEMYBPDHODL-UHFFFAOYSA-N
MW429.89 g/mol
LogP3.19
Rot. Bonds5

About 2-[2-(azetidin-1-yl)-2-oxoethyl]sulfanyl-4-(2-chloro-5-hydroxy-4-methoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile

2-[2-(azetidin-1-yl)-2-oxoethyl]sulfanyl-4-(2-chloro-5-hydroxy-4-methoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile (PubChem CID 71449572) has the molecular formula C19H16ClN5O3S and a molecular weight of 429.89 g/mol. Its IUPAC name is 2-[2-(azetidin-1-yl)-2-oxoethyl]sulfanyl-4-(2-chloro-5-hydroxy-4-methoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-[2-(azetidin-1-yl)-2-oxoethyl]sulfanyl-4-(2-chloro-5-hydroxy-4-methoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
PubChem CID71449572
Molecular FormulaC19H16ClN5O3S
Molecular Weight429.89 g/mol
Exact Mass429.07
IUPAC Name2-[2-(azetidin-1-yl)-2-oxoethyl]sulfanyl-4-(2-chloro-5-hydroxy-4-methoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
SMILESCOc1cc(Cl)c(-c2nc(SCC(=O)N3CCC3)nc3[nH]cc(C#N)c23)cc1O
InChIInChI=1S/C19H16ClN5O3S/c1-28-14-6-12(20)11(5-13(14)26)17-16-10(7-21)8-22-18(16)24-19(23-17)29-9-15(27)25-3-2-4-25/h5-6,8,26H,2-4,9H2,1H3,(H,22,23,24)
InChIKeyDDQOEMYBPDHODL-UHFFFAOYSA-N
XLogP3.19
TPSA115.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.89
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(azetidin-1-yl)-2-oxoethyl]sulfanyl-4-(2-chloro-5-hydroxy-4-methoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile?
The IUPAC name of 2-[2-(azetidin-1-yl)-2-oxoethyl]sulfanyl-4-(2-chloro-5-hydroxy-4-methoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile (CID 71449572) is 2-[2-(azetidin-1-yl)-2-oxoethyl]sulfanyl-4-(2-chloro-5-hydroxy-4-methoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-[2-(azetidin-1-yl)-2-oxoethyl]sulfanyl-4-(2-chloro-5-hydroxy-4-methoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile?
The canonical SMILES for 2-[2-(azetidin-1-yl)-2-oxoethyl]sulfanyl-4-(2-chloro-5-hydroxy-4-methoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile is COc1cc(Cl)c(-c2nc(SCC(=O)N3CCC3)nc3[nH]cc(C#N)c23)cc1O.
What is the InChIKey of 2-[2-(azetidin-1-yl)-2-oxoethyl]sulfanyl-4-(2-chloro-5-hydroxy-4-methoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile?
The InChIKey is DDQOEMYBPDHODL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClN5O3S/c1-28-14-6-12(20)11(5-13(14)26)17-16-10(7-21)8-22-18(16)24-19(23-17)29-9-15(27)25-3-2-4-25/h5-6,8,26H,2-4,9H2,1H3,(H,22,23,24).
What are the key properties of 2-[2-(azetidin-1-yl)-2-oxoethyl]sulfanyl-4-(2-chloro-5-hydroxy-4-methoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile?
2-[2-(azetidin-1-yl)-2-oxoethyl]sulfanyl-4-(2-chloro-5-hydroxy-4-methoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile has a molecular weight of 429.89 g/mol, XLogP of 3.19, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(azetidin-1-yl)-2-oxoethyl]sulfanyl-4-(2-chloro-5-hydroxy-4-methoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile is sourced from PubChem (CID 71449572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).