tert-butyl 4-[4-[[4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]carbamoylamino]benzoyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;methane;4-[[4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]carbamoylamino]benzoic acid;1-[4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]-3-[4-(piperazine-1-carbonyl)phenyl]urea

C96H116N24O14 — CID 158399106

About tert-butyl 4-[4-[[4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]carbamoylamino]benzoyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;methane;4-[[4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]carbamoylamino]benzoic acid;1-[4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]-3-[4-(piperazine-1-carbonyl)phenyl]urea

tert-butyl 4-[4-[[4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]carbamoylamino]benzoyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;methane;4-[[4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]carbamoylamino]benzoic acid;1-[4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]-3-[4-(piperazine-1-carbonyl)phenyl]urea (PubChem CID 158399106) has the molecular formula C96H116N24O14 and a molecular weight of 1830.14 g/mol. Its IUPAC name is tert-butyl 4-[4-[[4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]carbamoylamino]benzoyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;methane;4-[[4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]carbamoylamino]benzoic acid;1-[4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]-3-[4-(piperazine-1-carbonyl)phenyl]urea.

Molecular Properties

• Compound Name: tert-butyl 4-[4-[[4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]carbamoylamino]benzoyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;methane;4-[[4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]carbamoylamino]benzoic acid;1-[4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]-3-[4-(piperazine-1-carbonyl)phenyl]urea
• PubChem CID: 158399106
• Molecular Formula: C96H116N24O14
• Molecular Weight: 1830.14 g/mol
• Exact Mass: 1828.91
• IUPAC Name: tert-butyl 4-[4-[[4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]carbamoylamino]benzoyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;methane;4-[[4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]carbamoylamino]benzoic acid;1-[4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]-3-[4-(piperazine-1-carbonyl)phenyl]urea
• SMILES: C.C.CC(C)(C)OC(=O)N1CCN(C(=O)c2ccc(NC(=O)Nc3ccc(-c4nc(N5CCOCC5)c5cccn5n4)cc3)cc2)CC1.CC(C)(C)OC(=O)N1CCNCC1.O=C(Nc1ccc(C(=O)N2CCNCC2)cc1)Nc1ccc(-c2nc(N3CCOCC3)c3cccn3n2)cc1.O=C(Nc1ccc(C(=O)O)cc1)Nc1ccc(-c2nc(N3CCOCC3)c3cccn3n2)cc1
• InChI: InChI=1S/C33H38N8O5.C28H30N8O3.C24H22N6O4.C9H18N2O2.2CH4/c1-33(2,3)46-32(44)40-17-15-39(16-18-40)30(42)24-8-12-26(13-9-24)35-31(43)34-25-10-6-23(7-11-25)28-36-29(38-19-21-45-22-20-38)27-5-4-14-41(27)37-28;37-27(35-14-11-29-12-15-35)21-5-9-23(10-6-21)31-28(38)30-22-7-3-20(4-8-22)25-32-26(34-16-18-39-19-17-34)24-2-1-13-36(24)33-25;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;1-9(2,3)13-8(12)11-6-4-10-5-7-11;;/h4-14H,15-22H2,1-3H3,(H2,34,35,43);1-10,13,29H,11-12,14-19H2,(H2,30,31,38);1-11H,12-15H2,(H,31,32)(H2,25,26,33);10H,4-7H2,1-3H3;2*1H4
• InChIKey: GXWPOCZFJNPBQK-UHFFFAOYSA-N
• XLogP: 13.17
• TPSA: 412.43 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 27
• Rotatable Bonds: 15
• Heavy Atoms: 134
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1830.14
LogP ≤ 5	13.17
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	27

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[[4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]carbamoylamino]benzoyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;methane;4-[[4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]carbamoylamino]benzoic acid;1-[4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]-3-[4-(piperazine-1-carbonyl)phenyl]urea?

The IUPAC name of tert-butyl 4-[4-[[4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]carbamoylamino]benzoyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;methane;4-[[4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]carbamoylamino]benzoic acid;1-[4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]-3-[4-(piperazine-1-carbonyl)phenyl]urea (CID 158399106) is tert-butyl 4-[4-[[4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]carbamoylamino]benzoyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;methane;4-[[4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]carbamoylamino]benzoic acid;1-[4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]-3-[4-(piperazine-1-carbonyl)phenyl]urea.

What is the SMILES notation for tert-butyl 4-[4-[[4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]carbamoylamino]benzoyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;methane;4-[[4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]carbamoylamino]benzoic acid;1-[4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]-3-[4-(piperazine-1-carbonyl)phenyl]urea?

The canonical SMILES for tert-butyl 4-[4-[[4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]carbamoylamino]benzoyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;methane;4-[[4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]carbamoylamino]benzoic acid;1-[4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]-3-[4-(piperazine-1-carbonyl)phenyl]urea is C.C.CC(C)(C)OC(=O)N1CCN(C(=O)c2ccc(NC(=O)Nc3ccc(-c4nc(N5CCOCC5)c5cccn5n4)cc3)cc2)CC1.CC(C)(C)OC(=O)N1CCNCC1.O=C(Nc1ccc(C(=O)N2CCNCC2)cc1)Nc1ccc(-c2nc(N3CCOCC3)c3cccn3n2)cc1.O=C(Nc1ccc(C(=O)O)cc1)Nc1ccc(-c2nc(N3CCOCC3)c3cccn3n2)cc1.

What is the InChIKey of tert-butyl 4-[4-[[4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]carbamoylamino]benzoyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;methane;4-[[4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]carbamoylamino]benzoic acid;1-[4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]-3-[4-(piperazine-1-carbonyl)phenyl]urea?

The InChIKey is GXWPOCZFJNPBQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38N8O5.C28H30N8O3.C24H22N6O4.C9H18N2O2.2CH4/c1-33(2,3)46-32(44)40-17-15-39(16-18-40)30(42)24-8-12-26(13-9-24)35-31(43)34-25-10-6-23(7-11-25)28-36-29(38-19-21-45-22-20-38)27-5-4-14-41(27)37-28;37-27(35-14-11-29-12-15-35)21-5-9-23(10-6-21)31-28(38)30-22-7-3-20(4-8-22)25-32-26(34-16-18-39-19-17-34)24-2-1-13-36(24)33-25;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;1-9(2,3)13-8(12)11-6-4-10-5-7-11;;/h4-14H,15-22H2,1-3H3,(H2,34,35,43);1-10,13,29H,11-12,14-19H2,(H2,30,31,38);1-11H,12-15H2,(H,31,32)(H2,25,26,33);10H,4-7H2,1-3H3;2*1H4.

What are the key properties of tert-butyl 4-[4-[[4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]carbamoylamino]benzoyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;methane;4-[[4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]carbamoylamino]benzoic acid;1-[4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]-3-[4-(piperazine-1-carbonyl)phenyl]urea?

tert-butyl 4-[4-[[4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]carbamoylamino]benzoyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;methane;4-[[4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]carbamoylamino]benzoic acid;1-[4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]-3-[4-(piperazine-1-carbonyl)phenyl]urea has a molecular weight of 1830.14 g/mol, XLogP of 13.17, 15 rotatable bonds, 9 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[4-[[4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]carbamoylamino]benzoyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;methane;4-[[4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]carbamoylamino]benzoic acid;1-[4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]-3-[4-(piperazine-1-carbonyl)phenyl]urea is sourced from PubChem (CID 158399106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).