(5Z)-2-amino-4-chloro-5-[[5-[4-(diethylamino)butanoyl]-1H-pyrrol-2-yl]methylidene]-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-6-one;5-[(Z)-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-1H-pyrrole-2-carboxylic acid;2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;N',N'-diethylethane-1,2-diamine;5-formyl-1H-pyrrole-2-carboxylic acid

C76H90Cl3N21O12 — CID 159978641

About (5Z)-2-amino-4-chloro-5-[[5-[4-(diethylamino)butanoyl]-1H-pyrrol-2-yl]methylidene]-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-6-one;5-[(Z)-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-1H-pyrrole-2-carboxylic acid;2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;N',N'-diethylethane-1,2-diamine;5-formyl-1H-pyrrole-2-carboxylic acid

(5Z)-2-amino-4-chloro-5-[[5-[4-(diethylamino)butanoyl]-1H-pyrrol-2-yl]methylidene]-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-6-one;5-[(Z)-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-1H-pyrrole-2-carboxylic acid;2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;N',N'-diethylethane-1,2-diamine;5-formyl-1H-pyrrole-2-carboxylic acid (PubChem CID 159978641) has the molecular formula C76H90Cl3N21O12 and a molecular weight of 1596.05 g/mol. Its IUPAC name is (5Z)-2-amino-4-chloro-5-[[5-[4-(diethylamino)butanoyl]-1H-pyrrol-2-yl]methylidene]-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-6-one;5-[(Z)-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-1H-pyrrole-2-carboxylic acid;2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;N',N'-diethylethane-1,2-diamine;5-formyl-1H-pyrrole-2-carboxylic acid.

Molecular Properties

• Compound Name: (5Z)-2-amino-4-chloro-5-[[5-[4-(diethylamino)butanoyl]-1H-pyrrol-2-yl]methylidene]-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-6-one;5-[(Z)-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-1H-pyrrole-2-carboxylic acid;2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;N',N'-diethylethane-1,2-diamine;5-formyl-1H-pyrrole-2-carboxylic acid
• PubChem CID: 159978641
• Molecular Formula: C76H90Cl3N21O12
• Molecular Weight: 1596.05 g/mol
• Exact Mass: 1593.61
• IUPAC Name: (5Z)-2-amino-4-chloro-5-[[5-[4-(diethylamino)butanoyl]-1H-pyrrol-2-yl]methylidene]-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-6-one;5-[(Z)-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-1H-pyrrole-2-carboxylic acid;2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;N',N'-diethylethane-1,2-diamine;5-formyl-1H-pyrrole-2-carboxylic acid
• SMILES: CCN(CC)CCCC(=O)c1ccc(/C=C2\C(=O)N(Cc3ncc(C)c(OC)c3C)c3nc(N)nc(Cl)c32)[nH]1.CCN(CC)CCN.COc1c(C)cnc(CN2C(=O)/C(=C\c3ccc(C(=O)O)[nH]3)c3c(Cl)nc(N)nc32)c1C.COc1c(C)cnc(CN2C(=O)Cc3c(Cl)nc(N)nc32)c1C.O=Cc1ccc(C(=O)O)[nH]1
• InChI: InChI=1S/C28H34ClN7O3.C21H19ClN6O4.C15H16ClN5O2.C6H16N2.C6H5NO3/c1-6-35(7-2)12-8-9-22(37)20-11-10-18(32-20)13-19-23-25(29)33-28(30)34-26(23)36(27(19)38)15-21-17(4)24(39-5)16(3)14-31-21;1-9-7-24-14(10(2)16(9)32-3)8-28-18-15(17(22)26-21(23)27-18)12(19(28)29)6-11-4-5-13(25-11)20(30)31;1-7-5-18-10(8(2)12(7)23-3)6-21-11(22)4-9-13(16)19-15(17)20-14(9)21;1-3-8(4-2)6-5-7;8-3-4-1-2-5(7-4)6(9)10/h10-11,13-14,32H,6-9,12,15H2,1-5H3,(H2,30,33,34);4-7,25H,8H2,1-3H3,(H,30,31)(H2,23,26,27);5H,4,6H2,1-3H3,(H2,17,19,20);3-7H2,1-2H3;1-3,7H,(H,9,10)/b19-13-;12-6-
• InChIKey: OFMCMIINMWUROS-KUDPWDPLSA-N
• XLogP: 9.93
• TPSA: 471.30 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 25
• Rotatable Bonds: 25
• Heavy Atoms: 112
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1596.05
LogP ≤ 5	9.93
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5Z)-2-amino-4-chloro-5-[[5-[4-(diethylamino)butanoyl]-1H-pyrrol-2-yl]methylidene]-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-6-one;5-[(Z)-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-1H-pyrrole-2-carboxylic acid;2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;N',N'-diethylethane-1,2-diamine;5-formyl-1H-pyrrole-2-carboxylic acid?

The IUPAC name of (5Z)-2-amino-4-chloro-5-[[5-[4-(diethylamino)butanoyl]-1H-pyrrol-2-yl]methylidene]-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-6-one;5-[(Z)-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-1H-pyrrole-2-carboxylic acid;2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;N',N'-diethylethane-1,2-diamine;5-formyl-1H-pyrrole-2-carboxylic acid (CID 159978641) is (5Z)-2-amino-4-chloro-5-[[5-[4-(diethylamino)butanoyl]-1H-pyrrol-2-yl]methylidene]-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-6-one;5-[(Z)-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-1H-pyrrole-2-carboxylic acid;2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;N',N'-diethylethane-1,2-diamine;5-formyl-1H-pyrrole-2-carboxylic acid.

What is the SMILES notation for (5Z)-2-amino-4-chloro-5-[[5-[4-(diethylamino)butanoyl]-1H-pyrrol-2-yl]methylidene]-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-6-one;5-[(Z)-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-1H-pyrrole-2-carboxylic acid;2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;N',N'-diethylethane-1,2-diamine;5-formyl-1H-pyrrole-2-carboxylic acid?

The canonical SMILES for (5Z)-2-amino-4-chloro-5-[[5-[4-(diethylamino)butanoyl]-1H-pyrrol-2-yl]methylidene]-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-6-one;5-[(Z)-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-1H-pyrrole-2-carboxylic acid;2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;N',N'-diethylethane-1,2-diamine;5-formyl-1H-pyrrole-2-carboxylic acid is CCN(CC)CCCC(=O)c1ccc(/C=C2\C(=O)N(Cc3ncc(C)c(OC)c3C)c3nc(N)nc(Cl)c32)[nH]1.CCN(CC)CCN.COc1c(C)cnc(CN2C(=O)/C(=C\c3ccc(C(=O)O)[nH]3)c3c(Cl)nc(N)nc32)c1C.COc1c(C)cnc(CN2C(=O)Cc3c(Cl)nc(N)nc32)c1C.O=Cc1ccc(C(=O)O)[nH]1.

What is the InChIKey of (5Z)-2-amino-4-chloro-5-[[5-[4-(diethylamino)butanoyl]-1H-pyrrol-2-yl]methylidene]-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-6-one;5-[(Z)-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-1H-pyrrole-2-carboxylic acid;2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;N',N'-diethylethane-1,2-diamine;5-formyl-1H-pyrrole-2-carboxylic acid?

The InChIKey is OFMCMIINMWUROS-KUDPWDPLSA-N. The full InChI is InChI=1S/C28H34ClN7O3.C21H19ClN6O4.C15H16ClN5O2.C6H16N2.C6H5NO3/c1-6-35(7-2)12-8-9-22(37)20-11-10-18(32-20)13-19-23-25(29)33-28(30)34-26(23)36(27(19)38)15-21-17(4)24(39-5)16(3)14-31-21;1-9-7-24-14(10(2)16(9)32-3)8-28-18-15(17(22)26-21(23)27-18)12(19(28)29)6-11-4-5-13(25-11)20(30)31;1-7-5-18-10(8(2)12(7)23-3)6-21-11(22)4-9-13(16)19-15(17)20-14(9)21;1-3-8(4-2)6-5-7;8-3-4-1-2-5(7-4)6(9)10/h10-11,13-14,32H,6-9,12,15H2,1-5H3,(H2,30,33,34);4-7,25H,8H2,1-3H3,(H,30,31)(H2,23,26,27);5H,4,6H2,1-3H3,(H2,17,19,20);3-7H2,1-2H3;1-3,7H,(H,9,10)/b19-13-;12-6-;;;.

What are the key properties of (5Z)-2-amino-4-chloro-5-[[5-[4-(diethylamino)butanoyl]-1H-pyrrol-2-yl]methylidene]-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-6-one;5-[(Z)-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-1H-pyrrole-2-carboxylic acid;2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;N',N'-diethylethane-1,2-diamine;5-formyl-1H-pyrrole-2-carboxylic acid?

(5Z)-2-amino-4-chloro-5-[[5-[4-(diethylamino)butanoyl]-1H-pyrrol-2-yl]methylidene]-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-6-one;5-[(Z)-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-1H-pyrrole-2-carboxylic acid;2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;N',N'-diethylethane-1,2-diamine;5-formyl-1H-pyrrole-2-carboxylic acid has a molecular weight of 1596.05 g/mol, XLogP of 9.93, 25 rotatable bonds, 9 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-2-amino-4-chloro-5-[[5-[4-(diethylamino)butanoyl]-1H-pyrrol-2-yl]methylidene]-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-6-one;5-[(Z)-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-1H-pyrrole-2-carboxylic acid;2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;N',N'-diethylethane-1,2-diamine;5-formyl-1H-pyrrole-2-carboxylic acid is sourced from PubChem (CID 159978641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).