4-[1-[1-ethenylsulfonyl-3-(isocyanomethyl)pyrrolidin-3-yl]pyrrol-3-yl]-7H-pyrrolo[2,3-d]pyrimidine

C18H18N6O2S — CID 140959373

IUPAC4-[1-[1-ethenylsulfonyl-3-(isocyanomethyl)pyrrolidin-3-yl]pyrrol-3-yl]-7H-pyrrolo[2,3-d]pyrimidine
SMILES[C-]#[N+]CC1(n2ccc(-c3ncnc4[nH]ccc34)c2)CCN(S(=O)(=O)C=C)C1
InChIInChI=1S/C18H18N6O2S/c1-3-27(25,26)24-9-6-18(12-24,11-19-2)23-8-5-14(10-23)16-15-4-7-20-17(15)22-13-21-16/h3-5,7-8,10,13H,1,6,9,11-12H2,(H,20,21,22)
InChIKeyJTFILYWPBQQPHM-UHFFFAOYSA-N
MW382.45 g/mol
LogP2.22
Rot. Bonds5

About 4-[1-[1-ethenylsulfonyl-3-(isocyanomethyl)pyrrolidin-3-yl]pyrrol-3-yl]-7H-pyrrolo[2,3-d]pyrimidine

4-[1-[1-ethenylsulfonyl-3-(isocyanomethyl)pyrrolidin-3-yl]pyrrol-3-yl]-7H-pyrrolo[2,3-d]pyrimidine (PubChem CID 140959373) has the molecular formula C18H18N6O2S and a molecular weight of 382.45 g/mol. Its IUPAC name is 4-[1-[1-ethenylsulfonyl-3-(isocyanomethyl)pyrrolidin-3-yl]pyrrol-3-yl]-7H-pyrrolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-[1-[1-ethenylsulfonyl-3-(isocyanomethyl)pyrrolidin-3-yl]pyrrol-3-yl]-7H-pyrrolo[2,3-d]pyrimidine
PubChem CID140959373
Molecular FormulaC18H18N6O2S
Molecular Weight382.45 g/mol
Exact Mass382.12
IUPAC Name4-[1-[1-ethenylsulfonyl-3-(isocyanomethyl)pyrrolidin-3-yl]pyrrol-3-yl]-7H-pyrrolo[2,3-d]pyrimidine
SMILES[C-]#[N+]CC1(n2ccc(-c3ncnc4[nH]ccc34)c2)CCN(S(=O)(=O)C=C)C1
InChIInChI=1S/C18H18N6O2S/c1-3-27(25,26)24-9-6-18(12-24,11-19-2)23-8-5-14(10-23)16-15-4-7-20-17(15)22-13-21-16/h3-5,7-8,10,13H,1,6,9,11-12H2,(H,20,21,22)
InChIKeyJTFILYWPBQQPHM-UHFFFAOYSA-N
XLogP2.22
TPSA88.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.45
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

cyclopropyl-[3-(isocyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]-methylimino-oxo-λ6-sulfane
CID 153297434
2-[2,2-dideuterio-1-ethylsulfonyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile
CID 73296779
2-[6-ethylsulfonyl-2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-6-azaspiro[3.4]octan-2-yl]acetonitrile
CID 154631839
4-[1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-7H-pyrrolo[2,3-d]pyrimidine
CID 147607020
2-[1-ethylsulfonyl-3-[3-methyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrol-1-yl]azetidin-3-yl]acetonitrile
CID 129237372
2-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]sulfonylacetic acid
CID 129132375
2,2-dideuterio-2-[3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-1-(2,2,2-trideuterioethylsulfonyl)azetidin-3-yl]acetonitrile
CID 73297103
dihydroxy(oxo)phosphanium;2-[1-ethylsulfonyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile
CID 67017228
2-[1-[1-[2-fluoro-3-(trifluoromethoxy)benzoyl]piperidin-4-yl]-3-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrol-1-yl]azetidin-3-yl]acetonitrile
CID 67391917
2-[1-(1-methylsulfonylpiperidin-4-yl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile
CID 67391744
N-[3-(cyanomethyl)-3-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrol-1-yl]azetidin-1-yl]-N-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]piperidine-1-carboxamide
CID 146047469
4-[1-[1-(benzenesulfonyl)piperidin-4-yl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine
CID 155534619

Frequently Asked Questions

What is the IUPAC name of 4-[1-[1-ethenylsulfonyl-3-(isocyanomethyl)pyrrolidin-3-yl]pyrrol-3-yl]-7H-pyrrolo[2,3-d]pyrimidine?
The IUPAC name of 4-[1-[1-ethenylsulfonyl-3-(isocyanomethyl)pyrrolidin-3-yl]pyrrol-3-yl]-7H-pyrrolo[2,3-d]pyrimidine (CID 140959373) is 4-[1-[1-ethenylsulfonyl-3-(isocyanomethyl)pyrrolidin-3-yl]pyrrol-3-yl]-7H-pyrrolo[2,3-d]pyrimidine.
What is the SMILES notation for 4-[1-[1-ethenylsulfonyl-3-(isocyanomethyl)pyrrolidin-3-yl]pyrrol-3-yl]-7H-pyrrolo[2,3-d]pyrimidine?
The canonical SMILES for 4-[1-[1-ethenylsulfonyl-3-(isocyanomethyl)pyrrolidin-3-yl]pyrrol-3-yl]-7H-pyrrolo[2,3-d]pyrimidine is [C-]#[N+]CC1(n2ccc(-c3ncnc4[nH]ccc34)c2)CCN(S(=O)(=O)C=C)C1.
What is the InChIKey of 4-[1-[1-ethenylsulfonyl-3-(isocyanomethyl)pyrrolidin-3-yl]pyrrol-3-yl]-7H-pyrrolo[2,3-d]pyrimidine?
The InChIKey is JTFILYWPBQQPHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N6O2S/c1-3-27(25,26)24-9-6-18(12-24,11-19-2)23-8-5-14(10-23)16-15-4-7-20-17(15)22-13-21-16/h3-5,7-8,10,13H,1,6,9,11-12H2,(H,20,21,22).
What are the key properties of 4-[1-[1-ethenylsulfonyl-3-(isocyanomethyl)pyrrolidin-3-yl]pyrrol-3-yl]-7H-pyrrolo[2,3-d]pyrimidine?
4-[1-[1-ethenylsulfonyl-3-(isocyanomethyl)pyrrolidin-3-yl]pyrrol-3-yl]-7H-pyrrolo[2,3-d]pyrimidine has a molecular weight of 382.45 g/mol, XLogP of 2.22, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[1-ethenylsulfonyl-3-(isocyanomethyl)pyrrolidin-3-yl]pyrrol-3-yl]-7H-pyrrolo[2,3-d]pyrimidine is sourced from PubChem (CID 140959373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).