7-(4-aminocyclohexyl)-N-[(2S)-1-methoxypropan-2-yl]-5-[4-(morpholin-4-ylmethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-amine;3,4-diethoxycyclobut-3-ene-1,2-dione;3-[[4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[4-(morpholin-4-ylmethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexyl]amino]-4-(methylamino)cyclobut-3-ene-1,2-dione

C67H89N13O10 — CID 158221579

About 7-(4-aminocyclohexyl)-N-[(2S)-1-methoxypropan-2-yl]-5-[4-(morpholin-4-ylmethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-amine;3,4-diethoxycyclobut-3-ene-1,2-dione;3-[[4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[4-(morpholin-4-ylmethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexyl]amino]-4-(methylamino)cyclobut-3-ene-1,2-dione

7-(4-aminocyclohexyl)-N-[(2S)-1-methoxypropan-2-yl]-5-[4-(morpholin-4-ylmethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-amine;3,4-diethoxycyclobut-3-ene-1,2-dione;3-[[4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[4-(morpholin-4-ylmethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexyl]amino]-4-(methylamino)cyclobut-3-ene-1,2-dione (PubChem CID 158221579) has the molecular formula C67H89N13O10 and a molecular weight of 1236.53 g/mol. Its IUPAC name is 7-(4-aminocyclohexyl)-N-[(2S)-1-methoxypropan-2-yl]-5-[4-(morpholin-4-ylmethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-amine;3,4-diethoxycyclobut-3-ene-1,2-dione;3-[[4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[4-(morpholin-4-ylmethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexyl]amino]-4-(methylamino)cyclobut-3-ene-1,2-dione.

Molecular Properties

• Compound Name: 7-(4-aminocyclohexyl)-N-[(2S)-1-methoxypropan-2-yl]-5-[4-(morpholin-4-ylmethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-amine;3,4-diethoxycyclobut-3-ene-1,2-dione;3-[[4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[4-(morpholin-4-ylmethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexyl]amino]-4-(methylamino)cyclobut-3-ene-1,2-dione
• PubChem CID: 158221579
• Molecular Formula: C67H89N13O10
• Molecular Weight: 1236.53 g/mol
• Exact Mass: 1235.69
• IUPAC Name: 7-(4-aminocyclohexyl)-N-[(2S)-1-methoxypropan-2-yl]-5-[4-(morpholin-4-ylmethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-amine;3,4-diethoxycyclobut-3-ene-1,2-dione;3-[[4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[4-(morpholin-4-ylmethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexyl]amino]-4-(methylamino)cyclobut-3-ene-1,2-dione
• SMILES: CCOc1c(OCC)c(=O)c1=O.CNc1c(NC2CCC(c3cc(-c4ccc(CN5CCOCC5)cc4)c4cnc(N[C@@H](C)COC)nn34)CC2)c(=O)c1=O.COC[C@H](C)Nc1ncc2c(-c3ccc(CN4CCOCC4)cc3)cc(C3CCC(N)CC3)n2n1
• InChI: InChI=1S/C32H41N7O4.C27H38N6O2.C8H10O4/c1-20(19-42-3)35-32-34-17-27-25(22-6-4-21(5-7-22)18-38-12-14-43-15-13-38)16-26(39(27)37-32)23-8-10-24(11-9-23)36-29-28(33-2)30(40)31(29)41;1-19(18-34-2)30-27-29-16-26-24(15-25(33(26)31-27)22-7-9-23(28)10-8-22)21-5-3-20(4-6-21)17-32-11-13-35-14-12-32;1-3-11-7-5(9)6(10)8(7)12-4-2/h4-7,16-17,20,23-24,33,36H,8-15,18-19H2,1-3H3,(H,35,37);3-6,15-16,19,22-23H,7-14,17-18,28H2,1-2H3,(H,30,31);3-4H2,1-2H3/t20-,23?,24?;19-,22?,23?;/m00./s1
• InChIKey: GDHPDDADGWBSSK-KREORZBRSA-N
• XLogP: 7.19
• TPSA: 264.66 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 23
• Rotatable Bonds: 23
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1236.53
LogP ≤ 5	7.19
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-(4-aminocyclohexyl)-N-[(2S)-1-methoxypropan-2-yl]-5-[4-(morpholin-4-ylmethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-amine;3,4-diethoxycyclobut-3-ene-1,2-dione;3-[[4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[4-(morpholin-4-ylmethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexyl]amino]-4-(methylamino)cyclobut-3-ene-1,2-dione?

The IUPAC name of 7-(4-aminocyclohexyl)-N-[(2S)-1-methoxypropan-2-yl]-5-[4-(morpholin-4-ylmethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-amine;3,4-diethoxycyclobut-3-ene-1,2-dione;3-[[4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[4-(morpholin-4-ylmethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexyl]amino]-4-(methylamino)cyclobut-3-ene-1,2-dione (CID 158221579) is 7-(4-aminocyclohexyl)-N-[(2S)-1-methoxypropan-2-yl]-5-[4-(morpholin-4-ylmethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-amine;3,4-diethoxycyclobut-3-ene-1,2-dione;3-[[4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[4-(morpholin-4-ylmethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexyl]amino]-4-(methylamino)cyclobut-3-ene-1,2-dione.

What is the SMILES notation for 7-(4-aminocyclohexyl)-N-[(2S)-1-methoxypropan-2-yl]-5-[4-(morpholin-4-ylmethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-amine;3,4-diethoxycyclobut-3-ene-1,2-dione;3-[[4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[4-(morpholin-4-ylmethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexyl]amino]-4-(methylamino)cyclobut-3-ene-1,2-dione?

The canonical SMILES for 7-(4-aminocyclohexyl)-N-[(2S)-1-methoxypropan-2-yl]-5-[4-(morpholin-4-ylmethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-amine;3,4-diethoxycyclobut-3-ene-1,2-dione;3-[[4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[4-(morpholin-4-ylmethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexyl]amino]-4-(methylamino)cyclobut-3-ene-1,2-dione is CCOc1c(OCC)c(=O)c1=O.CNc1c(NC2CCC(c3cc(-c4ccc(CN5CCOCC5)cc4)c4cnc(N[C@@H](C)COC)nn34)CC2)c(=O)c1=O.COC[C@H](C)Nc1ncc2c(-c3ccc(CN4CCOCC4)cc3)cc(C3CCC(N)CC3)n2n1.

What is the InChIKey of 7-(4-aminocyclohexyl)-N-[(2S)-1-methoxypropan-2-yl]-5-[4-(morpholin-4-ylmethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-amine;3,4-diethoxycyclobut-3-ene-1,2-dione;3-[[4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[4-(morpholin-4-ylmethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexyl]amino]-4-(methylamino)cyclobut-3-ene-1,2-dione?

The InChIKey is GDHPDDADGWBSSK-KREORZBRSA-N. The full InChI is InChI=1S/C32H41N7O4.C27H38N6O2.C8H10O4/c1-20(19-42-3)35-32-34-17-27-25(22-6-4-21(5-7-22)18-38-12-14-43-15-13-38)16-26(39(27)37-32)23-8-10-24(11-9-23)36-29-28(33-2)30(40)31(29)41;1-19(18-34-2)30-27-29-16-26-24(15-25(33(26)31-27)22-7-9-23(28)10-8-22)21-5-3-20(4-6-21)17-32-11-13-35-14-12-32;1-3-11-7-5(9)6(10)8(7)12-4-2/h4-7,16-17,20,23-24,33,36H,8-15,18-19H2,1-3H3,(H,35,37);3-6,15-16,19,22-23H,7-14,17-18,28H2,1-2H3,(H,30,31);3-4H2,1-2H3/t20-,23?,24?;19-,22?,23?;/m00./s1.

What are the key properties of 7-(4-aminocyclohexyl)-N-[(2S)-1-methoxypropan-2-yl]-5-[4-(morpholin-4-ylmethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-amine;3,4-diethoxycyclobut-3-ene-1,2-dione;3-[[4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[4-(morpholin-4-ylmethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexyl]amino]-4-(methylamino)cyclobut-3-ene-1,2-dione?

7-(4-aminocyclohexyl)-N-[(2S)-1-methoxypropan-2-yl]-5-[4-(morpholin-4-ylmethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-amine;3,4-diethoxycyclobut-3-ene-1,2-dione;3-[[4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[4-(morpholin-4-ylmethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexyl]amino]-4-(methylamino)cyclobut-3-ene-1,2-dione has a molecular weight of 1236.53 g/mol, XLogP of 7.19, 23 rotatable bonds, 5 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(4-aminocyclohexyl)-N-[(2S)-1-methoxypropan-2-yl]-5-[4-(morpholin-4-ylmethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-amine;3,4-diethoxycyclobut-3-ene-1,2-dione;3-[[4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[4-(morpholin-4-ylmethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexyl]amino]-4-(methylamino)cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 158221579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).