2-amino-7-(2-amino-4-methyliminopent-2-enyl)-4-chloro-5H-pyrrolo[2,3-d]pyrimidin-6-one;(5Z)-2-amino-7-(2-amino-4-methyliminopent-2-enyl)-4-chloro-5-(1H-pyrrol-2-ylmethylidene)pyrrolo[2,3-d]pyrimidin-6-one;butan-1-ol;1,5-dimethylpyrazole-3-carboxamide;1,5-dimethylpyrazole-3-carboxylic acid;bis((1,5-dimethylpyrazol-3-yl)methanamine);ethyl 2-(2-amino-4,6-dichloropyrimidin-5-yl)acetate;1H-pyrrole-2-carbaldehyde

C70H96Cl4N28O9 — CID 158312280

About 2-amino-7-(2-amino-4-methyliminopent-2-enyl)-4-chloro-5H-pyrrolo[2,3-d]pyrimidin-6-one;(5Z)-2-amino-7-(2-amino-4-methyliminopent-2-enyl)-4-chloro-5-(1H-pyrrol-2-ylmethylidene)pyrrolo[2,3-d]pyrimidin-6-one;butan-1-ol;1,5-dimethylpyrazole-3-carboxamide;1,5-dimethylpyrazole-3-carboxylic acid;bis((1,5-dimethylpyrazol-3-yl)methanamine);ethyl 2-(2-amino-4,6-dichloropyrimidin-5-yl)acetate;1H-pyrrole-2-carbaldehyde

2-amino-7-(2-amino-4-methyliminopent-2-enyl)-4-chloro-5H-pyrrolo[2,3-d]pyrimidin-6-one;(5Z)-2-amino-7-(2-amino-4-methyliminopent-2-enyl)-4-chloro-5-(1H-pyrrol-2-ylmethylidene)pyrrolo[2,3-d]pyrimidin-6-one;butan-1-ol;1,5-dimethylpyrazole-3-carboxamide;1,5-dimethylpyrazole-3-carboxylic acid;bis((1,5-dimethylpyrazol-3-yl)methanamine);ethyl 2-(2-amino-4,6-dichloropyrimidin-5-yl)acetate;1H-pyrrole-2-carbaldehyde (PubChem CID 158312280) has the molecular formula C70H96Cl4N28O9 and a molecular weight of 1615.54 g/mol. Its IUPAC name is 2-amino-7-(2-amino-4-methyliminopent-2-enyl)-4-chloro-5H-pyrrolo[2,3-d]pyrimidin-6-one;(5Z)-2-amino-7-(2-amino-4-methyliminopent-2-enyl)-4-chloro-5-(1H-pyrrol-2-ylmethylidene)pyrrolo[2,3-d]pyrimidin-6-one;butan-1-ol;1,5-dimethylpyrazole-3-carboxamide;1,5-dimethylpyrazole-3-carboxylic acid;bis((1,5-dimethylpyrazol-3-yl)methanamine);ethyl 2-(2-amino-4,6-dichloropyrimidin-5-yl)acetate;1H-pyrrole-2-carbaldehyde.

Molecular Properties

• Compound Name: 2-amino-7-(2-amino-4-methyliminopent-2-enyl)-4-chloro-5H-pyrrolo[2,3-d]pyrimidin-6-one;(5Z)-2-amino-7-(2-amino-4-methyliminopent-2-enyl)-4-chloro-5-(1H-pyrrol-2-ylmethylidene)pyrrolo[2,3-d]pyrimidin-6-one;butan-1-ol;1,5-dimethylpyrazole-3-carboxamide;1,5-dimethylpyrazole-3-carboxylic acid;bis((1,5-dimethylpyrazol-3-yl)methanamine);ethyl 2-(2-amino-4,6-dichloropyrimidin-5-yl)acetate;1H-pyrrole-2-carbaldehyde
• PubChem CID: 158312280
• Molecular Formula: C70H96Cl4N28O9
• Molecular Weight: 1615.54 g/mol
• Exact Mass: 1612.67
• IUPAC Name: 2-amino-7-(2-amino-4-methyliminopent-2-enyl)-4-chloro-5H-pyrrolo[2,3-d]pyrimidin-6-one;(5Z)-2-amino-7-(2-amino-4-methyliminopent-2-enyl)-4-chloro-5-(1H-pyrrol-2-ylmethylidene)pyrrolo[2,3-d]pyrimidin-6-one;butan-1-ol;1,5-dimethylpyrazole-3-carboxamide;1,5-dimethylpyrazole-3-carboxylic acid;bis((1,5-dimethylpyrazol-3-yl)methanamine);ethyl 2-(2-amino-4,6-dichloropyrimidin-5-yl)acetate;1H-pyrrole-2-carbaldehyde
• SMILES: C/N=C(\C)C=C(N)CN1C(=O)/C(=C\c2ccc[nH]2)c2c(Cl)nc(N)nc21.C/N=C(\C)C=C(N)CN1C(=O)Cc2c(Cl)nc(N)nc21.CCCCO.CCOC(=O)Cc1c(Cl)nc(N)nc1Cl.Cc1cc(C(=O)O)nn1C.Cc1cc(C(N)=O)nn1C.Cc1cc(CN)nn1C.Cc1cc(CN)nn1C.O=Cc1ccc[nH]1
• InChI: InChI=1S/C17H18ClN7O.C12H15ClN6O.C8H9Cl2N3O2.C6H9N3O.2C6H11N3.C6H8N2O2.C5H5NO.C4H10O/c1-9(21-2)6-10(19)8-25-15-13(14(18)23-17(20)24-15)12(16(25)26)7-11-4-3-5-22-11;1-6(16-2)3-7(14)5-19-9(20)4-8-10(13)17-12(15)18-11(8)19;1-2-15-5(14)3-4-6(9)12-8(11)13-7(4)10;1-4-3-5(6(7)10)8-9(4)2;2*1-5-3-6(4-7)8-9(5)2;1-4-3-5(6(9)10)7-8(4)2;7-4-5-2-1-3-6-5;1-2-3-4-5/h3-7,22H,8,19H2,1-2H3,(H2,20,23,24);3H,4-5,14H2,1-2H3,(H2,15,17,18);2-3H2,1H3,(H2,11,12,13);3H,1-2H3,(H2,7,10);2*3H,4,7H2,1-2H3;3H,1-2H3,(H,9,10);1-4,6H;5H,2-4H2,1H3/b10-6?,12-7-,21-9+;7-3?,16-6+
• InChIKey: TUZDGUWFLVFGIS-ZVJBKOBMSA-N
• XLogP: 6.10
• TPSA: 571.67 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 31
• Rotatable Bonds: 17
• Heavy Atoms: 111
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1615.54
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-amino-7-(2-amino-4-methyliminopent-2-enyl)-4-chloro-5H-pyrrolo[2,3-d]pyrimidin-6-one;(5Z)-2-amino-7-(2-amino-4-methyliminopent-2-enyl)-4-chloro-5-(1H-pyrrol-2-ylmethylidene)pyrrolo[2,3-d]pyrimidin-6-one;butan-1-ol;1,5-dimethylpyrazole-3-carboxamide;1,5-dimethylpyrazole-3-carboxylic acid;bis((1,5-dimethylpyrazol-3-yl)methanamine);ethyl 2-(2-amino-4,6-dichloropyrimidin-5-yl)acetate;1H-pyrrole-2-carbaldehyde?

The IUPAC name of 2-amino-7-(2-amino-4-methyliminopent-2-enyl)-4-chloro-5H-pyrrolo[2,3-d]pyrimidin-6-one;(5Z)-2-amino-7-(2-amino-4-methyliminopent-2-enyl)-4-chloro-5-(1H-pyrrol-2-ylmethylidene)pyrrolo[2,3-d]pyrimidin-6-one;butan-1-ol;1,5-dimethylpyrazole-3-carboxamide;1,5-dimethylpyrazole-3-carboxylic acid;bis((1,5-dimethylpyrazol-3-yl)methanamine);ethyl 2-(2-amino-4,6-dichloropyrimidin-5-yl)acetate;1H-pyrrole-2-carbaldehyde (CID 158312280) is 2-amino-7-(2-amino-4-methyliminopent-2-enyl)-4-chloro-5H-pyrrolo[2,3-d]pyrimidin-6-one;(5Z)-2-amino-7-(2-amino-4-methyliminopent-2-enyl)-4-chloro-5-(1H-pyrrol-2-ylmethylidene)pyrrolo[2,3-d]pyrimidin-6-one;butan-1-ol;1,5-dimethylpyrazole-3-carboxamide;1,5-dimethylpyrazole-3-carboxylic acid;bis((1,5-dimethylpyrazol-3-yl)methanamine);ethyl 2-(2-amino-4,6-dichloropyrimidin-5-yl)acetate;1H-pyrrole-2-carbaldehyde.

What is the SMILES notation for 2-amino-7-(2-amino-4-methyliminopent-2-enyl)-4-chloro-5H-pyrrolo[2,3-d]pyrimidin-6-one;(5Z)-2-amino-7-(2-amino-4-methyliminopent-2-enyl)-4-chloro-5-(1H-pyrrol-2-ylmethylidene)pyrrolo[2,3-d]pyrimidin-6-one;butan-1-ol;1,5-dimethylpyrazole-3-carboxamide;1,5-dimethylpyrazole-3-carboxylic acid;bis((1,5-dimethylpyrazol-3-yl)methanamine);ethyl 2-(2-amino-4,6-dichloropyrimidin-5-yl)acetate;1H-pyrrole-2-carbaldehyde?

The canonical SMILES for 2-amino-7-(2-amino-4-methyliminopent-2-enyl)-4-chloro-5H-pyrrolo[2,3-d]pyrimidin-6-one;(5Z)-2-amino-7-(2-amino-4-methyliminopent-2-enyl)-4-chloro-5-(1H-pyrrol-2-ylmethylidene)pyrrolo[2,3-d]pyrimidin-6-one;butan-1-ol;1,5-dimethylpyrazole-3-carboxamide;1,5-dimethylpyrazole-3-carboxylic acid;bis((1,5-dimethylpyrazol-3-yl)methanamine);ethyl 2-(2-amino-4,6-dichloropyrimidin-5-yl)acetate;1H-pyrrole-2-carbaldehyde is C/N=C(\C)C=C(N)CN1C(=O)/C(=C\c2ccc[nH]2)c2c(Cl)nc(N)nc21.C/N=C(\C)C=C(N)CN1C(=O)Cc2c(Cl)nc(N)nc21.CCCCO.CCOC(=O)Cc1c(Cl)nc(N)nc1Cl.Cc1cc(C(=O)O)nn1C.Cc1cc(C(N)=O)nn1C.Cc1cc(CN)nn1C.Cc1cc(CN)nn1C.O=Cc1ccc[nH]1.

What is the InChIKey of 2-amino-7-(2-amino-4-methyliminopent-2-enyl)-4-chloro-5H-pyrrolo[2,3-d]pyrimidin-6-one;(5Z)-2-amino-7-(2-amino-4-methyliminopent-2-enyl)-4-chloro-5-(1H-pyrrol-2-ylmethylidene)pyrrolo[2,3-d]pyrimidin-6-one;butan-1-ol;1,5-dimethylpyrazole-3-carboxamide;1,5-dimethylpyrazole-3-carboxylic acid;bis((1,5-dimethylpyrazol-3-yl)methanamine);ethyl 2-(2-amino-4,6-dichloropyrimidin-5-yl)acetate;1H-pyrrole-2-carbaldehyde?

The InChIKey is TUZDGUWFLVFGIS-ZVJBKOBMSA-N. The full InChI is InChI=1S/C17H18ClN7O.C12H15ClN6O.C8H9Cl2N3O2.C6H9N3O.2C6H11N3.C6H8N2O2.C5H5NO.C4H10O/c1-9(21-2)6-10(19)8-25-15-13(14(18)23-17(20)24-15)12(16(25)26)7-11-4-3-5-22-11;1-6(16-2)3-7(14)5-19-9(20)4-8-10(13)17-12(15)18-11(8)19;1-2-15-5(14)3-4-6(9)12-8(11)13-7(4)10;1-4-3-5(6(7)10)8-9(4)2;2*1-5-3-6(4-7)8-9(5)2;1-4-3-5(6(9)10)7-8(4)2;7-4-5-2-1-3-6-5;1-2-3-4-5/h3-7,22H,8,19H2,1-2H3,(H2,20,23,24);3H,4-5,14H2,1-2H3,(H2,15,17,18);2-3H2,1H3,(H2,11,12,13);3H,1-2H3,(H2,7,10);2*3H,4,7H2,1-2H3;3H,1-2H3,(H,9,10);1-4,6H;5H,2-4H2,1H3/b10-6?,12-7-,21-9+;7-3?,16-6+;;;;;;;.

What are the key properties of 2-amino-7-(2-amino-4-methyliminopent-2-enyl)-4-chloro-5H-pyrrolo[2,3-d]pyrimidin-6-one;(5Z)-2-amino-7-(2-amino-4-methyliminopent-2-enyl)-4-chloro-5-(1H-pyrrol-2-ylmethylidene)pyrrolo[2,3-d]pyrimidin-6-one;butan-1-ol;1,5-dimethylpyrazole-3-carboxamide;1,5-dimethylpyrazole-3-carboxylic acid;bis((1,5-dimethylpyrazol-3-yl)methanamine);ethyl 2-(2-amino-4,6-dichloropyrimidin-5-yl)acetate;1H-pyrrole-2-carbaldehyde?

2-amino-7-(2-amino-4-methyliminopent-2-enyl)-4-chloro-5H-pyrrolo[2,3-d]pyrimidin-6-one;(5Z)-2-amino-7-(2-amino-4-methyliminopent-2-enyl)-4-chloro-5-(1H-pyrrol-2-ylmethylidene)pyrrolo[2,3-d]pyrimidin-6-one;butan-1-ol;1,5-dimethylpyrazole-3-carboxamide;1,5-dimethylpyrazole-3-carboxylic acid;bis((1,5-dimethylpyrazol-3-yl)methanamine);ethyl 2-(2-amino-4,6-dichloropyrimidin-5-yl)acetate;1H-pyrrole-2-carbaldehyde has a molecular weight of 1615.54 g/mol, XLogP of 6.10, 17 rotatable bonds, 12 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-7-(2-amino-4-methyliminopent-2-enyl)-4-chloro-5H-pyrrolo[2,3-d]pyrimidin-6-one;(5Z)-2-amino-7-(2-amino-4-methyliminopent-2-enyl)-4-chloro-5-(1H-pyrrol-2-ylmethylidene)pyrrolo[2,3-d]pyrimidin-6-one;butan-1-ol;1,5-dimethylpyrazole-3-carboxamide;1,5-dimethylpyrazole-3-carboxylic acid;bis((1,5-dimethylpyrazol-3-yl)methanamine);ethyl 2-(2-amino-4,6-dichloropyrimidin-5-yl)acetate;1H-pyrrole-2-carbaldehyde is sourced from PubChem (CID 158312280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).