(4E)-4-[[5-[(1-acetyl-2,3-dihydroindol-6-yl)amino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-(2,5-difluoroanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;bis(4-[[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]-3-fluorobenzonitrile);methane

C91H83F4N27O5 — CID 159568374

About (4E)-4-[[5-[(1-acetyl-2,3-dihydroindol-6-yl)amino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-(2,5-difluoroanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;bis(4-[[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]-3-fluorobenzonitrile);methane

(4E)-4-[[5-[(1-acetyl-2,3-dihydroindol-6-yl)amino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-(2,5-difluoroanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;bis(4-[[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]-3-fluorobenzonitrile);methane (PubChem CID 159568374) has the molecular formula C91H83F4N27O5 and a molecular weight of 1710.84 g/mol. Its IUPAC name is (4E)-4-[[5-[(1-acetyl-2,3-dihydroindol-6-yl)amino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-(2,5-difluoroanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;bis(4-[[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]-3-fluorobenzonitrile);methane.

Molecular Properties

• Compound Name: (4E)-4-[[5-[(1-acetyl-2,3-dihydroindol-6-yl)amino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-(2,5-difluoroanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;bis(4-[[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]-3-fluorobenzonitrile);methane
• PubChem CID: 159568374
• Molecular Formula: C91H83F4N27O5
• Molecular Weight: 1710.84 g/mol
• Exact Mass: 1709.70
• IUPAC Name: (4E)-4-[[5-[(1-acetyl-2,3-dihydroindol-6-yl)amino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-(2,5-difluoroanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;bis(4-[[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]-3-fluorobenzonitrile);methane
• SMILES: C.C=C1NC(=O)C/C1=C\c1cnn2c(NC3CC3)cc(Nc3cc(F)ccc3F)nc12.C=C1NC(=O)C/C1=C\c1cnn2c(NC3CC3)cc(Nc3ccc(C#N)cc3F)nc12.C=C1NC(=O)C/C1=C\c1cnn2c(NC3CC3)cc(Nc3ccc(C#N)cc3F)nc12.C=C1NC(=O)C/C1=C\c1cnn2c(NC3CC3)cc(Nc3ccc4c(c3)N(C(C)=O)CC4)nc12
• InChI: InChI=1S/C25H25N7O2.2C22H18FN7O.C21H18F2N6O.CH4/c1-14-17(10-24(34)27-14)9-18-13-26-32-23(29-19-5-6-19)12-22(30-25(18)32)28-20-4-3-16-7-8-31(15(2)33)21(16)11-20;2*1-12-14(8-21(31)26-12)7-15-11-25-30-20(27-16-3-4-16)9-19(29-22(15)30)28-18-5-2-13(10-24)6-17(18)23;1-11-12(7-20(30)25-11)6-13-10-24-29-19(26-15-3-4-15)9-18(28-21(13)29)27-17-8-14(22)2-5-16(17)23;/h3-4,9,11-13,19,29H,1,5-8,10H2,2H3,(H,27,34)(H,28,30);2*2,5-7,9,11,16,27H,1,3-4,8H2,(H,26,31)(H,28,29);2,5-6,8-10,15,26H,1,3-4,7H2,(H,25,30)(H,27,28);1H4/b17-9+;2*14-7+;12-6+
• InChIKey: MHMMCQWVPVEWBX-GYDMXZRYSA-N
• XLogP: 14.70
• TPSA: 401.29 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 27
• Rotatable Bonds: 20
• Heavy Atoms: 127
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1710.84
LogP ≤ 5	14.70
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	27

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[[5-[(1-acetyl-2,3-dihydroindol-6-yl)amino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-(2,5-difluoroanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;bis(4-[[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]-3-fluorobenzonitrile);methane?

The IUPAC name of (4E)-4-[[5-[(1-acetyl-2,3-dihydroindol-6-yl)amino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-(2,5-difluoroanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;bis(4-[[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]-3-fluorobenzonitrile);methane (CID 159568374) is (4E)-4-[[5-[(1-acetyl-2,3-dihydroindol-6-yl)amino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-(2,5-difluoroanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;bis(4-[[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]-3-fluorobenzonitrile);methane.

What is the SMILES notation for (4E)-4-[[5-[(1-acetyl-2,3-dihydroindol-6-yl)amino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-(2,5-difluoroanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;bis(4-[[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]-3-fluorobenzonitrile);methane?

The canonical SMILES for (4E)-4-[[5-[(1-acetyl-2,3-dihydroindol-6-yl)amino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-(2,5-difluoroanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;bis(4-[[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]-3-fluorobenzonitrile);methane is C.C=C1NC(=O)C/C1=C\c1cnn2c(NC3CC3)cc(Nc3cc(F)ccc3F)nc12.C=C1NC(=O)C/C1=C\c1cnn2c(NC3CC3)cc(Nc3ccc(C#N)cc3F)nc12.C=C1NC(=O)C/C1=C\c1cnn2c(NC3CC3)cc(Nc3ccc(C#N)cc3F)nc12.C=C1NC(=O)C/C1=C\c1cnn2c(NC3CC3)cc(Nc3ccc4c(c3)N(C(C)=O)CC4)nc12.

What is the InChIKey of (4E)-4-[[5-[(1-acetyl-2,3-dihydroindol-6-yl)amino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-(2,5-difluoroanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;bis(4-[[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]-3-fluorobenzonitrile);methane?

The InChIKey is MHMMCQWVPVEWBX-GYDMXZRYSA-N. The full InChI is InChI=1S/C25H25N7O2.2C22H18FN7O.C21H18F2N6O.CH4/c1-14-17(10-24(34)27-14)9-18-13-26-32-23(29-19-5-6-19)12-22(30-25(18)32)28-20-4-3-16-7-8-31(15(2)33)21(16)11-20;2*1-12-14(8-21(31)26-12)7-15-11-25-30-20(27-16-3-4-16)9-19(29-22(15)30)28-18-5-2-13(10-24)6-17(18)23;1-11-12(7-20(30)25-11)6-13-10-24-29-19(26-15-3-4-15)9-18(28-21(13)29)27-17-8-14(22)2-5-16(17)23;/h3-4,9,11-13,19,29H,1,5-8,10H2,2H3,(H,27,34)(H,28,30);2*2,5-7,9,11,16,27H,1,3-4,8H2,(H,26,31)(H,28,29);2,5-6,8-10,15,26H,1,3-4,7H2,(H,25,30)(H,27,28);1H4/b17-9+;2*14-7+;12-6+;.

What are the key properties of (4E)-4-[[5-[(1-acetyl-2,3-dihydroindol-6-yl)amino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-(2,5-difluoroanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;bis(4-[[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]-3-fluorobenzonitrile);methane?

(4E)-4-[[5-[(1-acetyl-2,3-dihydroindol-6-yl)amino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-(2,5-difluoroanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;bis(4-[[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]-3-fluorobenzonitrile);methane has a molecular weight of 1710.84 g/mol, XLogP of 14.70, 20 rotatable bonds, 12 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-4-[[5-[(1-acetyl-2,3-dihydroindol-6-yl)amino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-(2,5-difluoroanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;bis(4-[[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]-3-fluorobenzonitrile);methane is sourced from PubChem (CID 159568374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).