5-[(Z)-[2-amino-7-[2-(aminomethylidene)-3-methyliminobutyl]-4-chloro-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-[2-(diethylamino)ethyl]-4-methyl-1H-pyrrole-3-carboxamide;5-[(Z)-[2-amino-7-(2-amino-4-methyliminopent-2-enyl)-4-chloro-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-[2-(diethylamino)ethyl]-1H-pyrrole-3-carboxamide;5-[(Z)-[2-amino-4-chloro-7-[(1,5-dimethylpyrazol-4-yl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-4-methyl-N-(2-morpholin-4-ylethyl)-1H-pyrrole-3-carboxamide

C74H96Cl3N27O7 — CID 161060618

About 5-[(Z)-[2-amino-7-[2-(aminomethylidene)-3-methyliminobutyl]-4-chloro-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-[2-(diethylamino)ethyl]-4-methyl-1H-pyrrole-3-carboxamide;5-[(Z)-[2-amino-7-(2-amino-4-methyliminopent-2-enyl)-4-chloro-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-[2-(diethylamino)ethyl]-1H-pyrrole-3-carboxamide;5-[(Z)-[2-amino-4-chloro-7-[(1,5-dimethylpyrazol-4-yl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-4-methyl-N-(2-morpholin-4-ylethyl)-1H-pyrrole-3-carboxamide

5-[(Z)-[2-amino-7-[2-(aminomethylidene)-3-methyliminobutyl]-4-chloro-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-[2-(diethylamino)ethyl]-4-methyl-1H-pyrrole-3-carboxamide;5-[(Z)-[2-amino-7-(2-amino-4-methyliminopent-2-enyl)-4-chloro-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-[2-(diethylamino)ethyl]-1H-pyrrole-3-carboxamide;5-[(Z)-[2-amino-4-chloro-7-[(1,5-dimethylpyrazol-4-yl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-4-methyl-N-(2-morpholin-4-ylethyl)-1H-pyrrole-3-carboxamide (PubChem CID 161060618) has the molecular formula C74H96Cl3N27O7 and a molecular weight of 1582.12 g/mol. Its IUPAC name is 5-[(Z)-[2-amino-7-[2-(aminomethylidene)-3-methyliminobutyl]-4-chloro-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-[2-(diethylamino)ethyl]-4-methyl-1H-pyrrole-3-carboxamide;5-[(Z)-[2-amino-7-(2-amino-4-methyliminopent-2-enyl)-4-chloro-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-[2-(diethylamino)ethyl]-1H-pyrrole-3-carboxamide;5-[(Z)-[2-amino-4-chloro-7-[(1,5-dimethylpyrazol-4-yl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-4-methyl-N-(2-morpholin-4-ylethyl)-1H-pyrrole-3-carboxamide.

Molecular Properties

• Compound Name: 5-[(Z)-[2-amino-7-[2-(aminomethylidene)-3-methyliminobutyl]-4-chloro-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-[2-(diethylamino)ethyl]-4-methyl-1H-pyrrole-3-carboxamide;5-[(Z)-[2-amino-7-(2-amino-4-methyliminopent-2-enyl)-4-chloro-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-[2-(diethylamino)ethyl]-1H-pyrrole-3-carboxamide;5-[(Z)-[2-amino-4-chloro-7-[(1,5-dimethylpyrazol-4-yl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-4-methyl-N-(2-morpholin-4-ylethyl)-1H-pyrrole-3-carboxamide
• PubChem CID: 161060618
• Molecular Formula: C74H96Cl3N27O7
• Molecular Weight: 1582.12 g/mol
• Exact Mass: 1579.71
• IUPAC Name: 5-[(Z)-[2-amino-7-[2-(aminomethylidene)-3-methyliminobutyl]-4-chloro-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-[2-(diethylamino)ethyl]-4-methyl-1H-pyrrole-3-carboxamide;5-[(Z)-[2-amino-7-(2-amino-4-methyliminopent-2-enyl)-4-chloro-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-[2-(diethylamino)ethyl]-1H-pyrrole-3-carboxamide;5-[(Z)-[2-amino-4-chloro-7-[(1,5-dimethylpyrazol-4-yl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-4-methyl-N-(2-morpholin-4-ylethyl)-1H-pyrrole-3-carboxamide
• SMILES: CCN(CC)CCNC(=O)c1c[nH]c(/C=C2\C(=O)N(CC(=CN)/C(C)=N/C)c3nc(N)nc(Cl)c32)c1C.CCN(CC)CCNC(=O)c1c[nH]c(/C=C2\C(=O)N(CC(N)=C/C(C)=N/C)c3nc(N)nc(Cl)c32)c1.Cc1c(C(=O)NCCN2CCOCC2)c[nH]c1/C=C1\C(=O)N(Cc2cnn(C)c2C)c2nc(N)nc(Cl)c21
• InChI: InChI=1S/C25H30ClN9O3.C25H34ClN9O2.C24H32ClN9O2/c1-14-18(23(36)28-4-5-34-6-8-38-9-7-34)12-29-19(14)10-17-20-21(26)31-25(27)32-22(20)35(24(17)37)13-16-11-30-33(3)15(16)2;1-6-34(7-2)9-8-30-23(36)18-12-31-19(14(18)3)10-17-20-21(26)32-25(28)33-22(20)35(24(17)37)13-16(11-27)15(4)29-5;1-5-33(6-2)8-7-29-22(35)15-10-17(30-12-15)11-18-19-20(25)31-24(27)32-21(19)34(23(18)36)13-16(26)9-14(3)28-4/h10-12,29H,4-9,13H2,1-3H3,(H,28,36)(H2,27,31,32);10-12,31H,6-9,13,27H2,1-5H3,(H,30,36)(H2,28,32,33);9-12,30H,5-8,13,26H2,1-4H3,(H,29,35)(H2,27,31,32)/b17-10-;16-11?,17-10-,29-15+;16-9?,18-11-,28-14+
• InChIKey: YLBLASSNSFLGCE-GOBXJCSZSA-N
• XLogP: 5.71
• TPSA: 464.53 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 25
• Rotatable Bonds: 27
• Heavy Atoms: 111
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1582.12
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[(Z)-[2-amino-7-[2-(aminomethylidene)-3-methyliminobutyl]-4-chloro-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-[2-(diethylamino)ethyl]-4-methyl-1H-pyrrole-3-carboxamide;5-[(Z)-[2-amino-7-(2-amino-4-methyliminopent-2-enyl)-4-chloro-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-[2-(diethylamino)ethyl]-1H-pyrrole-3-carboxamide;5-[(Z)-[2-amino-4-chloro-7-[(1,5-dimethylpyrazol-4-yl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-4-methyl-N-(2-morpholin-4-ylethyl)-1H-pyrrole-3-carboxamide?

The IUPAC name of 5-[(Z)-[2-amino-7-[2-(aminomethylidene)-3-methyliminobutyl]-4-chloro-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-[2-(diethylamino)ethyl]-4-methyl-1H-pyrrole-3-carboxamide;5-[(Z)-[2-amino-7-(2-amino-4-methyliminopent-2-enyl)-4-chloro-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-[2-(diethylamino)ethyl]-1H-pyrrole-3-carboxamide;5-[(Z)-[2-amino-4-chloro-7-[(1,5-dimethylpyrazol-4-yl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-4-methyl-N-(2-morpholin-4-ylethyl)-1H-pyrrole-3-carboxamide (CID 161060618) is 5-[(Z)-[2-amino-7-[2-(aminomethylidene)-3-methyliminobutyl]-4-chloro-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-[2-(diethylamino)ethyl]-4-methyl-1H-pyrrole-3-carboxamide;5-[(Z)-[2-amino-7-(2-amino-4-methyliminopent-2-enyl)-4-chloro-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-[2-(diethylamino)ethyl]-1H-pyrrole-3-carboxamide;5-[(Z)-[2-amino-4-chloro-7-[(1,5-dimethylpyrazol-4-yl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-4-methyl-N-(2-morpholin-4-ylethyl)-1H-pyrrole-3-carboxamide.

What is the SMILES notation for 5-[(Z)-[2-amino-7-[2-(aminomethylidene)-3-methyliminobutyl]-4-chloro-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-[2-(diethylamino)ethyl]-4-methyl-1H-pyrrole-3-carboxamide;5-[(Z)-[2-amino-7-(2-amino-4-methyliminopent-2-enyl)-4-chloro-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-[2-(diethylamino)ethyl]-1H-pyrrole-3-carboxamide;5-[(Z)-[2-amino-4-chloro-7-[(1,5-dimethylpyrazol-4-yl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-4-methyl-N-(2-morpholin-4-ylethyl)-1H-pyrrole-3-carboxamide?

The canonical SMILES for 5-[(Z)-[2-amino-7-[2-(aminomethylidene)-3-methyliminobutyl]-4-chloro-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-[2-(diethylamino)ethyl]-4-methyl-1H-pyrrole-3-carboxamide;5-[(Z)-[2-amino-7-(2-amino-4-methyliminopent-2-enyl)-4-chloro-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-[2-(diethylamino)ethyl]-1H-pyrrole-3-carboxamide;5-[(Z)-[2-amino-4-chloro-7-[(1,5-dimethylpyrazol-4-yl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-4-methyl-N-(2-morpholin-4-ylethyl)-1H-pyrrole-3-carboxamide is CCN(CC)CCNC(=O)c1c[nH]c(/C=C2\C(=O)N(CC(=CN)/C(C)=N/C)c3nc(N)nc(Cl)c32)c1C.CCN(CC)CCNC(=O)c1c[nH]c(/C=C2\C(=O)N(CC(N)=C/C(C)=N/C)c3nc(N)nc(Cl)c32)c1.Cc1c(C(=O)NCCN2CCOCC2)c[nH]c1/C=C1\C(=O)N(Cc2cnn(C)c2C)c2nc(N)nc(Cl)c21.

What is the InChIKey of 5-[(Z)-[2-amino-7-[2-(aminomethylidene)-3-methyliminobutyl]-4-chloro-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-[2-(diethylamino)ethyl]-4-methyl-1H-pyrrole-3-carboxamide;5-[(Z)-[2-amino-7-(2-amino-4-methyliminopent-2-enyl)-4-chloro-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-[2-(diethylamino)ethyl]-1H-pyrrole-3-carboxamide;5-[(Z)-[2-amino-4-chloro-7-[(1,5-dimethylpyrazol-4-yl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-4-methyl-N-(2-morpholin-4-ylethyl)-1H-pyrrole-3-carboxamide?

The InChIKey is YLBLASSNSFLGCE-GOBXJCSZSA-N. The full InChI is InChI=1S/C25H30ClN9O3.C25H34ClN9O2.C24H32ClN9O2/c1-14-18(23(36)28-4-5-34-6-8-38-9-7-34)12-29-19(14)10-17-20-21(26)31-25(27)32-22(20)35(24(17)37)13-16-11-30-33(3)15(16)2;1-6-34(7-2)9-8-30-23(36)18-12-31-19(14(18)3)10-17-20-21(26)32-25(28)33-22(20)35(24(17)37)13-16(11-27)15(4)29-5;1-5-33(6-2)8-7-29-22(35)15-10-17(30-12-15)11-18-19-20(25)31-24(27)32-21(19)34(23(18)36)13-16(26)9-14(3)28-4/h10-12,29H,4-9,13H2,1-3H3,(H,28,36)(H2,27,31,32);10-12,31H,6-9,13,27H2,1-5H3,(H,30,36)(H2,28,32,33);9-12,30H,5-8,13,26H2,1-4H3,(H,29,35)(H2,27,31,32)/b17-10-;16-11?,17-10-,29-15+;16-9?,18-11-,28-14+.

What are the key properties of 5-[(Z)-[2-amino-7-[2-(aminomethylidene)-3-methyliminobutyl]-4-chloro-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-[2-(diethylamino)ethyl]-4-methyl-1H-pyrrole-3-carboxamide;5-[(Z)-[2-amino-7-(2-amino-4-methyliminopent-2-enyl)-4-chloro-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-[2-(diethylamino)ethyl]-1H-pyrrole-3-carboxamide;5-[(Z)-[2-amino-4-chloro-7-[(1,5-dimethylpyrazol-4-yl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-4-methyl-N-(2-morpholin-4-ylethyl)-1H-pyrrole-3-carboxamide?

5-[(Z)-[2-amino-7-[2-(aminomethylidene)-3-methyliminobutyl]-4-chloro-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-[2-(diethylamino)ethyl]-4-methyl-1H-pyrrole-3-carboxamide;5-[(Z)-[2-amino-7-(2-amino-4-methyliminopent-2-enyl)-4-chloro-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-[2-(diethylamino)ethyl]-1H-pyrrole-3-carboxamide;5-[(Z)-[2-amino-4-chloro-7-[(1,5-dimethylpyrazol-4-yl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-4-methyl-N-(2-morpholin-4-ylethyl)-1H-pyrrole-3-carboxamide has a molecular weight of 1582.12 g/mol, XLogP of 5.71, 27 rotatable bonds, 11 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(Z)-[2-amino-7-[2-(aminomethylidene)-3-methyliminobutyl]-4-chloro-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-[2-(diethylamino)ethyl]-4-methyl-1H-pyrrole-3-carboxamide;5-[(Z)-[2-amino-7-(2-amino-4-methyliminopent-2-enyl)-4-chloro-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-[2-(diethylamino)ethyl]-1H-pyrrole-3-carboxamide;5-[(Z)-[2-amino-4-chloro-7-[(1,5-dimethylpyrazol-4-yl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-4-methyl-N-(2-morpholin-4-ylethyl)-1H-pyrrole-3-carboxamide is sourced from PubChem (CID 161060618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).