(3E)-3-[[4-anilino-2-(4-methyl-1,4-diazepan-1-yl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[4-anilino-2-(1,4-oxazepan-4-yl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[4-anilino-2-(4-pyridin-2-ylpiperazin-1-yl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione;2-chloro-4-[4-(cyclopropylamino)-8-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a][1,3,5]triazin-2-yl]oxybenzonitrile

C88H82ClN31O10 — CID 157172865

About (3E)-3-[[4-anilino-2-(4-methyl-1,4-diazepan-1-yl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[4-anilino-2-(1,4-oxazepan-4-yl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[4-anilino-2-(4-pyridin-2-ylpiperazin-1-yl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione;2-chloro-4-[4-(cyclopropylamino)-8-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a][1,3,5]triazin-2-yl]oxybenzonitrile

(3E)-3-[[4-anilino-2-(4-methyl-1,4-diazepan-1-yl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[4-anilino-2-(1,4-oxazepan-4-yl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[4-anilino-2-(4-pyridin-2-ylpiperazin-1-yl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione;2-chloro-4-[4-(cyclopropylamino)-8-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a][1,3,5]triazin-2-yl]oxybenzonitrile (PubChem CID 157172865) has the molecular formula C88H82ClN31O10 and a molecular weight of 1769.28 g/mol. Its IUPAC name is (3E)-3-[[4-anilino-2-(4-methyl-1,4-diazepan-1-yl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[4-anilino-2-(1,4-oxazepan-4-yl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[4-anilino-2-(4-pyridin-2-ylpiperazin-1-yl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione;2-chloro-4-[4-(cyclopropylamino)-8-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a][1,3,5]triazin-2-yl]oxybenzonitrile.

Molecular Properties

• Compound Name: (3E)-3-[[4-anilino-2-(4-methyl-1,4-diazepan-1-yl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[4-anilino-2-(1,4-oxazepan-4-yl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[4-anilino-2-(4-pyridin-2-ylpiperazin-1-yl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione;2-chloro-4-[4-(cyclopropylamino)-8-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a][1,3,5]triazin-2-yl]oxybenzonitrile
• PubChem CID: 157172865
• Molecular Formula: C88H82ClN31O10
• Molecular Weight: 1769.28 g/mol
• Exact Mass: 1767.65
• IUPAC Name: (3E)-3-[[4-anilino-2-(4-methyl-1,4-diazepan-1-yl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[4-anilino-2-(1,4-oxazepan-4-yl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[4-anilino-2-(4-pyridin-2-ylpiperazin-1-yl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione;2-chloro-4-[4-(cyclopropylamino)-8-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a][1,3,5]triazin-2-yl]oxybenzonitrile
• SMILES: CN1CCCN(c2nc(Nc3ccccc3)n3ncc(/C=C4\CC(=O)NC4=O)c3n2)CC1.N#Cc1ccc(Oc2nc(NC3CC3)n3ncc(/C=C4\CC(=O)NC4=O)c3n2)cc1Cl.O=C1C/C(=C\c2cnn3c(Nc4ccccc4)nc(N4CCCOCC4)nc23)C(=O)N1.O=C1C/C(=C\c2cnn3c(Nc4ccccc4)nc(N4CCN(c5ccccn5)CC4)nc23)C(=O)N1
• InChI: InChI=1S/C25H23N9O2.C22H24N8O2.C21H21N7O3.C20H14ClN7O3/c35-21-15-17(23(36)29-21)14-18-16-27-34-22(18)30-24(31-25(34)28-19-6-2-1-3-7-19)33-12-10-32(11-13-33)20-8-4-5-9-26-20;1-28-8-5-9-29(11-10-28)21-26-19-16(12-15-13-18(31)25-20(15)32)14-23-30(19)22(27-21)24-17-6-3-2-4-7-17;29-17-12-14(19(30)24-17)11-15-13-22-28-18(15)25-20(27-7-4-9-31-10-8-27)26-21(28)23-16-5-2-1-3-6-16;21-15-7-14(4-1-10(15)8-22)31-20-26-17-12(5-11-6-16(29)25-18(11)30)9-23-28(17)19(27-20)24-13-2-3-13/h1-9,14,16H,10-13,15H2,(H,28,30,31)(H,29,35,36);2-4,6-7,12,14H,5,8-11,13H2,1H3,(H,24,26,27)(H,25,31,32);1-3,5-6,11,13H,4,7-10,12H2,(H,23,25,26)(H,24,29,30);1,4-5,7,9,13H,2-3,6H2,(H,24,26,27)(H,25,29,30)/b17-14+;15-12+;14-11+;11-5+
• InChIKey: ANRDCDZGLRKTCV-NGODYBMASA-N
• XLogP: 7.43
• TPSA: 476.46 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 37
• Rotatable Bonds: 18
• Heavy Atoms: 130
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1769.28
LogP ≤ 5	7.43
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	37

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3E)-3-[[4-anilino-2-(4-methyl-1,4-diazepan-1-yl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[4-anilino-2-(1,4-oxazepan-4-yl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[4-anilino-2-(4-pyridin-2-ylpiperazin-1-yl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione;2-chloro-4-[4-(cyclopropylamino)-8-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a][1,3,5]triazin-2-yl]oxybenzonitrile?

The IUPAC name of (3E)-3-[[4-anilino-2-(4-methyl-1,4-diazepan-1-yl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[4-anilino-2-(1,4-oxazepan-4-yl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[4-anilino-2-(4-pyridin-2-ylpiperazin-1-yl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione;2-chloro-4-[4-(cyclopropylamino)-8-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a][1,3,5]triazin-2-yl]oxybenzonitrile (CID 157172865) is (3E)-3-[[4-anilino-2-(4-methyl-1,4-diazepan-1-yl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[4-anilino-2-(1,4-oxazepan-4-yl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[4-anilino-2-(4-pyridin-2-ylpiperazin-1-yl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione;2-chloro-4-[4-(cyclopropylamino)-8-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a][1,3,5]triazin-2-yl]oxybenzonitrile.

What is the SMILES notation for (3E)-3-[[4-anilino-2-(4-methyl-1,4-diazepan-1-yl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[4-anilino-2-(1,4-oxazepan-4-yl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[4-anilino-2-(4-pyridin-2-ylpiperazin-1-yl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione;2-chloro-4-[4-(cyclopropylamino)-8-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a][1,3,5]triazin-2-yl]oxybenzonitrile?

The canonical SMILES for (3E)-3-[[4-anilino-2-(4-methyl-1,4-diazepan-1-yl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[4-anilino-2-(1,4-oxazepan-4-yl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[4-anilino-2-(4-pyridin-2-ylpiperazin-1-yl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione;2-chloro-4-[4-(cyclopropylamino)-8-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a][1,3,5]triazin-2-yl]oxybenzonitrile is CN1CCCN(c2nc(Nc3ccccc3)n3ncc(/C=C4\CC(=O)NC4=O)c3n2)CC1.N#Cc1ccc(Oc2nc(NC3CC3)n3ncc(/C=C4\CC(=O)NC4=O)c3n2)cc1Cl.O=C1C/C(=C\c2cnn3c(Nc4ccccc4)nc(N4CCCOCC4)nc23)C(=O)N1.O=C1C/C(=C\c2cnn3c(Nc4ccccc4)nc(N4CCN(c5ccccn5)CC4)nc23)C(=O)N1.

What is the InChIKey of (3E)-3-[[4-anilino-2-(4-methyl-1,4-diazepan-1-yl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[4-anilino-2-(1,4-oxazepan-4-yl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[4-anilino-2-(4-pyridin-2-ylpiperazin-1-yl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione;2-chloro-4-[4-(cyclopropylamino)-8-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a][1,3,5]triazin-2-yl]oxybenzonitrile?

The InChIKey is ANRDCDZGLRKTCV-NGODYBMASA-N. The full InChI is InChI=1S/C25H23N9O2.C22H24N8O2.C21H21N7O3.C20H14ClN7O3/c35-21-15-17(23(36)29-21)14-18-16-27-34-22(18)30-24(31-25(34)28-19-6-2-1-3-7-19)33-12-10-32(11-13-33)20-8-4-5-9-26-20;1-28-8-5-9-29(11-10-28)21-26-19-16(12-15-13-18(31)25-20(15)32)14-23-30(19)22(27-21)24-17-6-3-2-4-7-17;29-17-12-14(19(30)24-17)11-15-13-22-28-18(15)25-20(27-7-4-9-31-10-8-27)26-21(28)23-16-5-2-1-3-6-16;21-15-7-14(4-1-10(15)8-22)31-20-26-17-12(5-11-6-16(29)25-18(11)30)9-23-28(17)19(27-20)24-13-2-3-13/h1-9,14,16H,10-13,15H2,(H,28,30,31)(H,29,35,36);2-4,6-7,12,14H,5,8-11,13H2,1H3,(H,24,26,27)(H,25,31,32);1-3,5-6,11,13H,4,7-10,12H2,(H,23,25,26)(H,24,29,30);1,4-5,7,9,13H,2-3,6H2,(H,24,26,27)(H,25,29,30)/b17-14+;15-12+;14-11+;11-5+.

What are the key properties of (3E)-3-[[4-anilino-2-(4-methyl-1,4-diazepan-1-yl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[4-anilino-2-(1,4-oxazepan-4-yl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[4-anilino-2-(4-pyridin-2-ylpiperazin-1-yl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione;2-chloro-4-[4-(cyclopropylamino)-8-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a][1,3,5]triazin-2-yl]oxybenzonitrile?

(3E)-3-[[4-anilino-2-(4-methyl-1,4-diazepan-1-yl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[4-anilino-2-(1,4-oxazepan-4-yl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[4-anilino-2-(4-pyridin-2-ylpiperazin-1-yl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione;2-chloro-4-[4-(cyclopropylamino)-8-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a][1,3,5]triazin-2-yl]oxybenzonitrile has a molecular weight of 1769.28 g/mol, XLogP of 7.43, 18 rotatable bonds, 8 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for (3E)-3-[[4-anilino-2-(4-methyl-1,4-diazepan-1-yl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[4-anilino-2-(1,4-oxazepan-4-yl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[4-anilino-2-(4-pyridin-2-ylpiperazin-1-yl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione;2-chloro-4-[4-(cyclopropylamino)-8-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a][1,3,5]triazin-2-yl]oxybenzonitrile is sourced from PubChem (CID 157172865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).