1-[4-[(3S)-3-(dimethylamino)pyrrolidine-1-carbonyl]phenyl]-3-[4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]urea;(3S)-N,N-dimethylpyrrolidin-3-amine;methane;4-[[4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]carbamoylamino]benzoic acid;sulfane

C61H78N16O7S2 — CID 159557030

About 1-[4-[(3S)-3-(dimethylamino)pyrrolidine-1-carbonyl]phenyl]-3-[4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]urea;(3S)-N,N-dimethylpyrrolidin-3-amine;methane;4-[[4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]carbamoylamino]benzoic acid;sulfane

1-[4-[(3S)-3-(dimethylamino)pyrrolidine-1-carbonyl]phenyl]-3-[4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]urea;(3S)-N,N-dimethylpyrrolidin-3-amine;methane;4-[[4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]carbamoylamino]benzoic acid;sulfane (PubChem CID 159557030) has the molecular formula C61H78N16O7S2 and a molecular weight of 1211.53 g/mol. Its IUPAC name is 1-[4-[(3S)-3-(dimethylamino)pyrrolidine-1-carbonyl]phenyl]-3-[4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]urea;(3S)-N,N-dimethylpyrrolidin-3-amine;methane;4-[[4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]carbamoylamino]benzoic acid;sulfane.

Molecular Properties

• Compound Name: 1-[4-[(3S)-3-(dimethylamino)pyrrolidine-1-carbonyl]phenyl]-3-[4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]urea;(3S)-N,N-dimethylpyrrolidin-3-amine;methane;4-[[4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]carbamoylamino]benzoic acid;sulfane
• PubChem CID: 159557030
• Molecular Formula: C61H78N16O7S2
• Molecular Weight: 1211.53 g/mol
• Exact Mass: 1210.57
• IUPAC Name: 1-[4-[(3S)-3-(dimethylamino)pyrrolidine-1-carbonyl]phenyl]-3-[4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]urea;(3S)-N,N-dimethylpyrrolidin-3-amine;methane;4-[[4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]carbamoylamino]benzoic acid;sulfane
• SMILES: C.CN(C)[C@H]1CCN(C(=O)c2ccc(NC(=O)Nc3ccc(-c4nc(N5CCOCC5)c5cccn5n4)cc3)cc2)C1.CN(C)[C@H]1CCNC1.O=C(Nc1ccc(C(=O)O)cc1)Nc1ccc(-c2nc(N3CCOCC3)c3cccn3n2)cc1.S.S
• InChI: InChI=1S/C30H34N8O3.C24H22N6O4.C6H14N2.CH4.2H2S/c1-35(2)25-13-15-37(20-25)29(39)22-7-11-24(12-8-22)32-30(40)31-23-9-5-21(6-10-23)27-33-28(36-16-18-41-19-17-36)26-4-3-14-38(26)34-27;31-23(32)17-5-9-19(10-6-17)26-24(33)25-18-7-3-16(4-8-18)21-27-22(29-12-14-34-15-13-29)20-2-1-11-30(20)28-21;1-8(2)6-3-4-7-5-6;;;/h3-12,14,25H,13,15-20H2,1-2H3,(H2,31,32,40);1-11H,12-15H2,(H,31,32)(H2,25,26,33);6-7H,3-5H2,1-2H3;1H4;2*1H2/t25-;;6-;;;/m0.0.../s1
• InChIKey: MGCXEVRUJCOAFE-CYJQLRJWSA-N
• XLogP: 8.00
• TPSA: 243.70 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 17
• Rotatable Bonds: 12
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1211.53
LogP ≤ 5	8.00
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3S)-3-(dimethylamino)pyrrolidine-1-carbonyl]phenyl]-3-[4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]urea;(3S)-N,N-dimethylpyrrolidin-3-amine;methane;4-[[4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]carbamoylamino]benzoic acid;sulfane?

The IUPAC name of 1-[4-[(3S)-3-(dimethylamino)pyrrolidine-1-carbonyl]phenyl]-3-[4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]urea;(3S)-N,N-dimethylpyrrolidin-3-amine;methane;4-[[4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]carbamoylamino]benzoic acid;sulfane (CID 159557030) is 1-[4-[(3S)-3-(dimethylamino)pyrrolidine-1-carbonyl]phenyl]-3-[4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]urea;(3S)-N,N-dimethylpyrrolidin-3-amine;methane;4-[[4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]carbamoylamino]benzoic acid;sulfane.

What is the SMILES notation for 1-[4-[(3S)-3-(dimethylamino)pyrrolidine-1-carbonyl]phenyl]-3-[4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]urea;(3S)-N,N-dimethylpyrrolidin-3-amine;methane;4-[[4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]carbamoylamino]benzoic acid;sulfane?

The canonical SMILES for 1-[4-[(3S)-3-(dimethylamino)pyrrolidine-1-carbonyl]phenyl]-3-[4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]urea;(3S)-N,N-dimethylpyrrolidin-3-amine;methane;4-[[4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]carbamoylamino]benzoic acid;sulfane is C.CN(C)[C@H]1CCN(C(=O)c2ccc(NC(=O)Nc3ccc(-c4nc(N5CCOCC5)c5cccn5n4)cc3)cc2)C1.CN(C)[C@H]1CCNC1.O=C(Nc1ccc(C(=O)O)cc1)Nc1ccc(-c2nc(N3CCOCC3)c3cccn3n2)cc1.S.S.

What is the InChIKey of 1-[4-[(3S)-3-(dimethylamino)pyrrolidine-1-carbonyl]phenyl]-3-[4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]urea;(3S)-N,N-dimethylpyrrolidin-3-amine;methane;4-[[4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]carbamoylamino]benzoic acid;sulfane?

The InChIKey is MGCXEVRUJCOAFE-CYJQLRJWSA-N. The full InChI is InChI=1S/C30H34N8O3.C24H22N6O4.C6H14N2.CH4.2H2S/c1-35(2)25-13-15-37(20-25)29(39)22-7-11-24(12-8-22)32-30(40)31-23-9-5-21(6-10-23)27-33-28(36-16-18-41-19-17-36)26-4-3-14-38(26)34-27;31-23(32)17-5-9-19(10-6-17)26-24(33)25-18-7-3-16(4-8-18)21-27-22(29-12-14-34-15-13-29)20-2-1-11-30(20)28-21;1-8(2)6-3-4-7-5-6;;;/h3-12,14,25H,13,15-20H2,1-2H3,(H2,31,32,40);1-11H,12-15H2,(H,31,32)(H2,25,26,33);6-7H,3-5H2,1-2H3;1H4;2*1H2/t25-;;6-;;;/m0.0.../s1.

What are the key properties of 1-[4-[(3S)-3-(dimethylamino)pyrrolidine-1-carbonyl]phenyl]-3-[4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]urea;(3S)-N,N-dimethylpyrrolidin-3-amine;methane;4-[[4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]carbamoylamino]benzoic acid;sulfane?

1-[4-[(3S)-3-(dimethylamino)pyrrolidine-1-carbonyl]phenyl]-3-[4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]urea;(3S)-N,N-dimethylpyrrolidin-3-amine;methane;4-[[4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]carbamoylamino]benzoic acid;sulfane has a molecular weight of 1211.53 g/mol, XLogP of 8.00, 12 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[(3S)-3-(dimethylamino)pyrrolidine-1-carbonyl]phenyl]-3-[4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]urea;(3S)-N,N-dimethylpyrrolidin-3-amine;methane;4-[[4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]carbamoylamino]benzoic acid;sulfane is sourced from PubChem (CID 159557030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).