4-chloro-5-methyl-7H-pyrrolo[2,3-d]pyrimidine;4-[(2S)-2-(5-chloro-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrrolidin-1-yl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile;5-chloro-2-[(2S)-pyrrolidin-2-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one;sulfane

C40H48Cl3N15O3S2Si — CID 161343602

IUPAC4-chloro-5-methyl-7H-pyrrolo[2,3-d]pyrimidine;4-[(2S)-2-(5-chloro-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrrolidin-1-yl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile;5-chloro-2-[(2S)-pyrrolidin-2-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one;sulfane
SMILESC[Si](C)(C)CCOCn1cc(C#N)c2c(N3CCC[C@H]3c3nn4ccc(Cl)c4c(=O)[nH]3)ncnc21.Cc1c[nH]c2ncnc(Cl)c12.O=c1[nH]c([C@@H]2CCCN2)nn2ccc(Cl)c12.S.S
InChIInChI=1S/C23H27ClN8O2Si.C10H11ClN4O.C7H6ClN3.2H2S/c1-35(2,3)10-9-34-14-30-12-15(11-25)18-21(30)26-13-27-22(18)31-7-4-5-17(31)20-28-23(33)19-16(24)6-8-32(19)29-20;11-6-3-5-15-8(6)10(16)13-9(14-15)7-2-1-4-12-7;1-4-2-9-7-5(4)6(8)10-3-11-7;;/h6,8,12-13,17H,4-5,7,9-10,14H2,1-3H3,(H,28,29,33);3,5,7,12H,1-2,4H2,(H,13,14,16);2-3H,1H3,(H,9,10,11);2*1H2/t17-;7-;;;/m00.../s1
InChIKeyVMZSDZNMLRJHOA-JONYWBNPSA-N
MW985.50 g/mol
LogP7.19
Rot. Bonds8

About 4-chloro-5-methyl-7H-pyrrolo[2,3-d]pyrimidine;4-[(2S)-2-(5-chloro-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrrolidin-1-yl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile;5-chloro-2-[(2S)-pyrrolidin-2-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one;sulfane

4-chloro-5-methyl-7H-pyrrolo[2,3-d]pyrimidine;4-[(2S)-2-(5-chloro-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrrolidin-1-yl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile;5-chloro-2-[(2S)-pyrrolidin-2-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one;sulfane (PubChem CID 161343602) has the molecular formula C40H48Cl3N15O3S2Si and a molecular weight of 985.50 g/mol. Its IUPAC name is 4-chloro-5-methyl-7H-pyrrolo[2,3-d]pyrimidine;4-[(2S)-2-(5-chloro-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrrolidin-1-yl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile;5-chloro-2-[(2S)-pyrrolidin-2-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one;sulfane.

Molecular Properties

Compound Name4-chloro-5-methyl-7H-pyrrolo[2,3-d]pyrimidine;4-[(2S)-2-(5-chloro-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrrolidin-1-yl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile;5-chloro-2-[(2S)-pyrrolidin-2-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one;sulfane
PubChem CID161343602
Molecular FormulaC40H48Cl3N15O3S2Si
Molecular Weight985.50 g/mol
Exact Mass983.23
IUPAC Name4-chloro-5-methyl-7H-pyrrolo[2,3-d]pyrimidine;4-[(2S)-2-(5-chloro-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrrolidin-1-yl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile;5-chloro-2-[(2S)-pyrrolidin-2-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one;sulfane
SMILESC[Si](C)(C)CCOCn1cc(C#N)c2c(N3CCC[C@H]3c3nn4ccc(Cl)c4c(=O)[nH]3)ncnc21.Cc1c[nH]c2ncnc(Cl)c12.O=c1[nH]c([C@@H]2CCCN2)nn2ccc(Cl)c12.S.S
InChIInChI=1S/C23H27ClN8O2Si.C10H11ClN4O.C7H6ClN3.2H2S/c1-35(2,3)10-9-34-14-30-12-15(11-25)18-21(30)26-13-27-22(18)31-7-4-5-17(31)20-28-23(33)19-16(24)6-8-32(19)29-20;11-6-3-5-15-8(6)10(16)13-9(14-15)7-2-1-4-12-7;1-4-2-9-7-5(4)6(8)10-3-11-7;;/h6,8,12-13,17H,4-5,7,9-10,14H2,1-3H3,(H,28,29,33);3,5,7,12H,1-2,4H2,(H,13,14,16);2-3H,1H3,(H,9,10,11);2*1H2/t17-;7-;;;/m00.../s1
InChIKeyVMZSDZNMLRJHOA-JONYWBNPSA-N
XLogP7.19
TPSA220.89 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds8
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500985.50
LogP ≤ 57.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze 4-chloro-5-methyl-7H-pyrrolo[2,3-d]pyrimidine;4-[(2S)-2-(5-chloro-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrrolidin-1-yl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile;5-chloro-2-[(2S)-pyrrolidin-2-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one;sulfane with MolForge

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Related Compounds

4-[(2S)-2-(5-chloro-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
CID 73051812
4-[(2S,4S)-2-(5-chloro-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)-4-fluoropyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
CID 118445978
4-[(2S,4R)-2-(5-chloro-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)-4-fluoropyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
CID 73052296
4-[(2S,4S)-2-[5-chloro-4-oxo-3-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-fluoropyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
CID 73053224
4-[(2S)-2-[5-chloro-4-oxo-3-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4,4-difluoropyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
CID 73053226
4-[(2S)-2-[5-chloro-4-oxo-3-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4,4-difluoro-2-methylpyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
CID 90064245
4-[(2S,4S)-2-(5-chloro-4-oxo-3-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)-4-fluoropyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
CID 118446080
4-[2-(5-chloro-4-oxo-3-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)-4-fluoropyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
CID 123538204
4-[(2S)-2-[5-chloro-4-oxo-3-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4,4-difluoropyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile;sulfane
CID 157800598
4-[(2S)-2-[5-chloro-4-oxo-3-(2,2,2-trifluoroethyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile;sulfane
CID 160190235
4-[(2S)-2-(5-chloro-3-methyl-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
CID 73052935
4-[(2S)-2-[5-chloro-3-(2-methylpropyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
CID 73052936

Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-methyl-7H-pyrrolo[2,3-d]pyrimidine;4-[(2S)-2-(5-chloro-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrrolidin-1-yl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile;5-chloro-2-[(2S)-pyrrolidin-2-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one;sulfane?
The IUPAC name of 4-chloro-5-methyl-7H-pyrrolo[2,3-d]pyrimidine;4-[(2S)-2-(5-chloro-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrrolidin-1-yl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile;5-chloro-2-[(2S)-pyrrolidin-2-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one;sulfane (CID 161343602) is 4-chloro-5-methyl-7H-pyrrolo[2,3-d]pyrimidine;4-[(2S)-2-(5-chloro-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrrolidin-1-yl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile;5-chloro-2-[(2S)-pyrrolidin-2-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one;sulfane.
What is the SMILES notation for 4-chloro-5-methyl-7H-pyrrolo[2,3-d]pyrimidine;4-[(2S)-2-(5-chloro-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrrolidin-1-yl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile;5-chloro-2-[(2S)-pyrrolidin-2-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one;sulfane?
The canonical SMILES for 4-chloro-5-methyl-7H-pyrrolo[2,3-d]pyrimidine;4-[(2S)-2-(5-chloro-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrrolidin-1-yl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile;5-chloro-2-[(2S)-pyrrolidin-2-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one;sulfane is C[Si](C)(C)CCOCn1cc(C#N)c2c(N3CCC[C@H]3c3nn4ccc(Cl)c4c(=O)[nH]3)ncnc21.Cc1c[nH]c2ncnc(Cl)c12.O=c1[nH]c([C@@H]2CCCN2)nn2ccc(Cl)c12.S.S.
What is the InChIKey of 4-chloro-5-methyl-7H-pyrrolo[2,3-d]pyrimidine;4-[(2S)-2-(5-chloro-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrrolidin-1-yl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile;5-chloro-2-[(2S)-pyrrolidin-2-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one;sulfane?
The InChIKey is VMZSDZNMLRJHOA-JONYWBNPSA-N. The full InChI is InChI=1S/C23H27ClN8O2Si.C10H11ClN4O.C7H6ClN3.2H2S/c1-35(2,3)10-9-34-14-30-12-15(11-25)18-21(30)26-13-27-22(18)31-7-4-5-17(31)20-28-23(33)19-16(24)6-8-32(19)29-20;11-6-3-5-15-8(6)10(16)13-9(14-15)7-2-1-4-12-7;1-4-2-9-7-5(4)6(8)10-3-11-7;;/h6,8,12-13,17H,4-5,7,9-10,14H2,1-3H3,(H,28,29,33);3,5,7,12H,1-2,4H2,(H,13,14,16);2-3H,1H3,(H,9,10,11);2*1H2/t17-;7-;;;/m00.../s1.
What are the key properties of 4-chloro-5-methyl-7H-pyrrolo[2,3-d]pyrimidine;4-[(2S)-2-(5-chloro-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrrolidin-1-yl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile;5-chloro-2-[(2S)-pyrrolidin-2-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one;sulfane?
4-chloro-5-methyl-7H-pyrrolo[2,3-d]pyrimidine;4-[(2S)-2-(5-chloro-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrrolidin-1-yl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile;5-chloro-2-[(2S)-pyrrolidin-2-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one;sulfane has a molecular weight of 985.50 g/mol, XLogP of 7.19, 8 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-methyl-7H-pyrrolo[2,3-d]pyrimidine;4-[(2S)-2-(5-chloro-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrrolidin-1-yl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile;5-chloro-2-[(2S)-pyrrolidin-2-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one;sulfane is sourced from PubChem (CID 161343602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).