tert-butyl 4-[2-[[(5-amino-7-fluoroimidazo[1,2-c]quinazoline-2-carbonyl)amino]methyl]-5-[4-[[(5-amino-7-fluoroimidazo[1,2-c]quinazoline-2-carbonyl)amino]methyl]-3-(morpholin-4-ylmethyl)phenyl]phenyl]piperazine-1-carboxylate

C50H51F2N13O5 — CID 138721151

About tert-butyl 4-[2-[[(5-amino-7-fluoroimidazo[1,2-c]quinazoline-2-carbonyl)amino]methyl]-5-[4-[[(5-amino-7-fluoroimidazo[1,2-c]quinazoline-2-carbonyl)amino]methyl]-3-(morpholin-4-ylmethyl)phenyl]phenyl]piperazine-1-carboxylate

tert-butyl 4-[2-[[(5-amino-7-fluoroimidazo[1,2-c]quinazoline-2-carbonyl)amino]methyl]-5-[4-[[(5-amino-7-fluoroimidazo[1,2-c]quinazoline-2-carbonyl)amino]methyl]-3-(morpholin-4-ylmethyl)phenyl]phenyl]piperazine-1-carboxylate (PubChem CID 138721151) has the molecular formula C50H51F2N13O5 and a molecular weight of 952.04 g/mol. Its IUPAC name is tert-butyl 4-[2-[[(5-amino-7-fluoroimidazo[1,2-c]quinazoline-2-carbonyl)amino]methyl]-5-[4-[[(5-amino-7-fluoroimidazo[1,2-c]quinazoline-2-carbonyl)amino]methyl]-3-(morpholin-4-ylmethyl)phenyl]phenyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[2-[[(5-amino-7-fluoroimidazo[1,2-c]quinazoline-2-carbonyl)amino]methyl]-5-[4-[[(5-amino-7-fluoroimidazo[1,2-c]quinazoline-2-carbonyl)amino]methyl]-3-(morpholin-4-ylmethyl)phenyl]phenyl]piperazine-1-carboxylate
• PubChem CID: 138721151
• Molecular Formula: C50H51F2N13O5
• Molecular Weight: 952.04 g/mol
• Exact Mass: 951.41
• IUPAC Name: tert-butyl 4-[2-[[(5-amino-7-fluoroimidazo[1,2-c]quinazoline-2-carbonyl)amino]methyl]-5-[4-[[(5-amino-7-fluoroimidazo[1,2-c]quinazoline-2-carbonyl)amino]methyl]-3-(morpholin-4-ylmethyl)phenyl]phenyl]piperazine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCN(c2cc(-c3ccc(CNC(=O)c4cn5c(N)nc6c(F)cccc6c5n4)c(CN4CCOCC4)c3)ccc2CNC(=O)c2cn3c(N)nc4c(F)cccc4c3n2)CC1
• InChI: InChI=1S/C50H51F2N13O5/c1-50(2,3)70-49(68)63-16-14-62(15-17-63)40-23-30(11-13-32(40)25-56-46(67)39-28-65-44(58-39)35-7-5-9-37(52)42(35)60-48(65)54)29-10-12-31(33(22-29)26-61-18-20-69-21-19-61)24-55-45(66)38-27-64-43(57-38)34-6-4-8-36(51)41(34)59-47(64)53/h4-13,22-23,27-28H,14-21,24-26H2,1-3H3,(H2,53,59)(H2,54,60)(H,55,66)(H,56,67)
• InChIKey: OQJQEOHGZFUZOM-UHFFFAOYSA-N
• XLogP: 5.94
• TPSA: 215.87 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 10
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	952.04
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[[(5-amino-7-fluoroimidazo[1,2-c]quinazoline-2-carbonyl)amino]methyl]-5-[4-[[(5-amino-7-fluoroimidazo[1,2-c]quinazoline-2-carbonyl)amino]methyl]-3-(morpholin-4-ylmethyl)phenyl]phenyl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[2-[[(5-amino-7-fluoroimidazo[1,2-c]quinazoline-2-carbonyl)amino]methyl]-5-[4-[[(5-amino-7-fluoroimidazo[1,2-c]quinazoline-2-carbonyl)amino]methyl]-3-(morpholin-4-ylmethyl)phenyl]phenyl]piperazine-1-carboxylate (CID 138721151) is tert-butyl 4-[2-[[(5-amino-7-fluoroimidazo[1,2-c]quinazoline-2-carbonyl)amino]methyl]-5-[4-[[(5-amino-7-fluoroimidazo[1,2-c]quinazoline-2-carbonyl)amino]methyl]-3-(morpholin-4-ylmethyl)phenyl]phenyl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[2-[[(5-amino-7-fluoroimidazo[1,2-c]quinazoline-2-carbonyl)amino]methyl]-5-[4-[[(5-amino-7-fluoroimidazo[1,2-c]quinazoline-2-carbonyl)amino]methyl]-3-(morpholin-4-ylmethyl)phenyl]phenyl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[2-[[(5-amino-7-fluoroimidazo[1,2-c]quinazoline-2-carbonyl)amino]methyl]-5-[4-[[(5-amino-7-fluoroimidazo[1,2-c]quinazoline-2-carbonyl)amino]methyl]-3-(morpholin-4-ylmethyl)phenyl]phenyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2cc(-c3ccc(CNC(=O)c4cn5c(N)nc6c(F)cccc6c5n4)c(CN4CCOCC4)c3)ccc2CNC(=O)c2cn3c(N)nc4c(F)cccc4c3n2)CC1.

What is the InChIKey of tert-butyl 4-[2-[[(5-amino-7-fluoroimidazo[1,2-c]quinazoline-2-carbonyl)amino]methyl]-5-[4-[[(5-amino-7-fluoroimidazo[1,2-c]quinazoline-2-carbonyl)amino]methyl]-3-(morpholin-4-ylmethyl)phenyl]phenyl]piperazine-1-carboxylate?

The InChIKey is OQJQEOHGZFUZOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H51F2N13O5/c1-50(2,3)70-49(68)63-16-14-62(15-17-63)40-23-30(11-13-32(40)25-56-46(67)39-28-65-44(58-39)35-7-5-9-37(52)42(35)60-48(65)54)29-10-12-31(33(22-29)26-61-18-20-69-21-19-61)24-55-45(66)38-27-64-43(57-38)34-6-4-8-36(51)41(34)59-47(64)53/h4-13,22-23,27-28H,14-21,24-26H2,1-3H3,(H2,53,59)(H2,54,60)(H,55,66)(H,56,67).

What are the key properties of tert-butyl 4-[2-[[(5-amino-7-fluoroimidazo[1,2-c]quinazoline-2-carbonyl)amino]methyl]-5-[4-[[(5-amino-7-fluoroimidazo[1,2-c]quinazoline-2-carbonyl)amino]methyl]-3-(morpholin-4-ylmethyl)phenyl]phenyl]piperazine-1-carboxylate?

tert-butyl 4-[2-[[(5-amino-7-fluoroimidazo[1,2-c]quinazoline-2-carbonyl)amino]methyl]-5-[4-[[(5-amino-7-fluoroimidazo[1,2-c]quinazoline-2-carbonyl)amino]methyl]-3-(morpholin-4-ylmethyl)phenyl]phenyl]piperazine-1-carboxylate has a molecular weight of 952.04 g/mol, XLogP of 5.94, 10 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[2-[[(5-amino-7-fluoroimidazo[1,2-c]quinazoline-2-carbonyl)amino]methyl]-5-[4-[[(5-amino-7-fluoroimidazo[1,2-c]quinazoline-2-carbonyl)amino]methyl]-3-(morpholin-4-ylmethyl)phenyl]phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 138721151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).