4-chloro-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid;4-[(2S)-2-(4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide;4-[(2S)-2-(4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid;3-phenyl-2-[(2S)-pyrrolidin-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-one;sulfane;hydrochloride

C69H66Cl2N22O8S3 — CID 159279643

About 4-chloro-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid;4-[(2S)-2-(4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide;4-[(2S)-2-(4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid;3-phenyl-2-[(2S)-pyrrolidin-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-one;sulfane;hydrochloride

4-chloro-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid;4-[(2S)-2-(4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide;4-[(2S)-2-(4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid;3-phenyl-2-[(2S)-pyrrolidin-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-one;sulfane;hydrochloride (PubChem CID 159279643) has the molecular formula C69H66Cl2N22O8S3 and a molecular weight of 1498.54 g/mol. Its IUPAC name is 4-chloro-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid;4-[(2S)-2-(4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide;4-[(2S)-2-(4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid;3-phenyl-2-[(2S)-pyrrolidin-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-one;sulfane;hydrochloride.

Molecular Properties

• Compound Name: 4-chloro-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid;4-[(2S)-2-(4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide;4-[(2S)-2-(4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid;3-phenyl-2-[(2S)-pyrrolidin-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-one;sulfane;hydrochloride
• PubChem CID: 159279643
• Molecular Formula: C69H66Cl2N22O8S3
• Molecular Weight: 1498.54 g/mol
• Exact Mass: 1496.40
• IUPAC Name: 4-chloro-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid;4-[(2S)-2-(4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide;4-[(2S)-2-(4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid;3-phenyl-2-[(2S)-pyrrolidin-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-one;sulfane;hydrochloride
• SMILES: Cl.NC(=O)c1c[nH]c2ncnc(N3CCC[C@H]3c3nn4cccc4c(=O)n3-c3ccccc3)c12.O=C(O)c1c[nH]c2ncnc(Cl)c12.O=C(O)c1c[nH]c2ncnc(N3CCC[C@H]3c3nn4cccc4c(=O)n3-c3ccccc3)c12.O=c1c2cccn2nc([C@@H]2CCCN2)n1-c1ccccc1.S.S.S
• InChI: InChI=1S/C23H20N8O2.C23H19N7O3.C16H16N4O.C7H4ClN3O2.ClH.3H2S/c24-19(32)15-12-25-20-18(15)22(27-13-26-20)29-10-4-8-16(29)21-28-30-11-5-9-17(30)23(33)31(21)14-6-2-1-3-7-14;31-22-17-9-5-11-29(17)27-20(30(22)14-6-2-1-3-7-14)16-8-4-10-28(16)21-18-15(23(32)33)12-24-19(18)25-13-26-21;21-16-14-9-5-11-19(14)18-15(13-8-4-10-17-13)20(16)12-6-2-1-3-7-12;8-5-4-3(7(12)13)1-9-6(4)11-2-10-5;;;;/h1-3,5-7,9,11-13,16H,4,8,10H2,(H2,24,32)(H,25,26,27);1-3,5-7,9,11-13,16H,4,8,10H2,(H,32,33)(H,24,25,26);1-3,5-7,9,11,13,17H,4,8,10H2;1-2H,(H,12,13)(H,9,10,11);1H;3*1H2/t2*16-;13-;;;;;/m000...../s1
• InChIKey: XECIFDAVPQWHBC-AOKIVVFGSA-N
• XLogP: 8.97
• TPSA: 378.81 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 24
• Rotatable Bonds: 11
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1498.54
LogP ≤ 5	8.97
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	24

Frequently Asked Questions

What is the IUPAC name of 4-chloro-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid;4-[(2S)-2-(4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide;4-[(2S)-2-(4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid;3-phenyl-2-[(2S)-pyrrolidin-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-one;sulfane;hydrochloride?

The IUPAC name of 4-chloro-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid;4-[(2S)-2-(4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide;4-[(2S)-2-(4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid;3-phenyl-2-[(2S)-pyrrolidin-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-one;sulfane;hydrochloride (CID 159279643) is 4-chloro-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid;4-[(2S)-2-(4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide;4-[(2S)-2-(4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid;3-phenyl-2-[(2S)-pyrrolidin-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-one;sulfane;hydrochloride.

What is the SMILES notation for 4-chloro-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid;4-[(2S)-2-(4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide;4-[(2S)-2-(4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid;3-phenyl-2-[(2S)-pyrrolidin-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-one;sulfane;hydrochloride?

The canonical SMILES for 4-chloro-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid;4-[(2S)-2-(4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide;4-[(2S)-2-(4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid;3-phenyl-2-[(2S)-pyrrolidin-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-one;sulfane;hydrochloride is Cl.NC(=O)c1c[nH]c2ncnc(N3CCC[C@H]3c3nn4cccc4c(=O)n3-c3ccccc3)c12.O=C(O)c1c[nH]c2ncnc(Cl)c12.O=C(O)c1c[nH]c2ncnc(N3CCC[C@H]3c3nn4cccc4c(=O)n3-c3ccccc3)c12.O=c1c2cccn2nc([C@@H]2CCCN2)n1-c1ccccc1.S.S.S.

What is the InChIKey of 4-chloro-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid;4-[(2S)-2-(4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide;4-[(2S)-2-(4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid;3-phenyl-2-[(2S)-pyrrolidin-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-one;sulfane;hydrochloride?

The InChIKey is XECIFDAVPQWHBC-AOKIVVFGSA-N. The full InChI is InChI=1S/C23H20N8O2.C23H19N7O3.C16H16N4O.C7H4ClN3O2.ClH.3H2S/c24-19(32)15-12-25-20-18(15)22(27-13-26-20)29-10-4-8-16(29)21-28-30-11-5-9-17(30)23(33)31(21)14-6-2-1-3-7-14;31-22-17-9-5-11-29(17)27-20(30(22)14-6-2-1-3-7-14)16-8-4-10-28(16)21-18-15(23(32)33)12-24-19(18)25-13-26-21;21-16-14-9-5-11-19(14)18-15(13-8-4-10-17-13)20(16)12-6-2-1-3-7-12;8-5-4-3(7(12)13)1-9-6(4)11-2-10-5;;;;/h1-3,5-7,9,11-13,16H,4,8,10H2,(H2,24,32)(H,25,26,27);1-3,5-7,9,11-13,16H,4,8,10H2,(H,32,33)(H,24,25,26);1-3,5-7,9,11,13,17H,4,8,10H2;1-2H,(H,12,13)(H,9,10,11);1H;3*1H2/t2*16-;13-;;;;;/m000...../s1.

What are the key properties of 4-chloro-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid;4-[(2S)-2-(4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide;4-[(2S)-2-(4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid;3-phenyl-2-[(2S)-pyrrolidin-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-one;sulfane;hydrochloride?

4-chloro-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid;4-[(2S)-2-(4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide;4-[(2S)-2-(4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid;3-phenyl-2-[(2S)-pyrrolidin-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-one;sulfane;hydrochloride has a molecular weight of 1498.54 g/mol, XLogP of 8.97, 11 rotatable bonds, 7 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid;4-[(2S)-2-(4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide;4-[(2S)-2-(4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid;3-phenyl-2-[(2S)-pyrrolidin-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-one;sulfane;hydrochloride is sourced from PubChem (CID 159279643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).