2-[2-[9-[[2-[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carbonyl]-7-fluoroimidazo[1,2-c]quinazolin-5-yl]amino]-5-amino-7-fluoroimidazo[1,2-c]quinazoline-2-carbonyl]-3,4-dihydro-1H-isoquinolin-6-yl]-N-pyridin-2-ylacetamide

C46H41F2N13O3 — CID 138721150

About 2-[2-[9-[[2-[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carbonyl]-7-fluoroimidazo[1,2-c]quinazolin-5-yl]amino]-5-amino-7-fluoroimidazo[1,2-c]quinazoline-2-carbonyl]-3,4-dihydro-1H-isoquinolin-6-yl]-N-pyridin-2-ylacetamide

2-[2-[9-[[2-[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carbonyl]-7-fluoroimidazo[1,2-c]quinazolin-5-yl]amino]-5-amino-7-fluoroimidazo[1,2-c]quinazoline-2-carbonyl]-3,4-dihydro-1H-isoquinolin-6-yl]-N-pyridin-2-ylacetamide (PubChem CID 138721150) has the molecular formula C46H41F2N13O3 and a molecular weight of 861.92 g/mol. Its IUPAC name is 2-[2-[9-[[2-[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carbonyl]-7-fluoroimidazo[1,2-c]quinazolin-5-yl]amino]-5-amino-7-fluoroimidazo[1,2-c]quinazoline-2-carbonyl]-3,4-dihydro-1H-isoquinolin-6-yl]-N-pyridin-2-ylacetamide.

Molecular Properties

• Compound Name: 2-[2-[9-[[2-[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carbonyl]-7-fluoroimidazo[1,2-c]quinazolin-5-yl]amino]-5-amino-7-fluoroimidazo[1,2-c]quinazoline-2-carbonyl]-3,4-dihydro-1H-isoquinolin-6-yl]-N-pyridin-2-ylacetamide
• PubChem CID: 138721150
• Molecular Formula: C46H41F2N13O3
• Molecular Weight: 861.92 g/mol
• Exact Mass: 861.34
• IUPAC Name: 2-[2-[9-[[2-[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carbonyl]-7-fluoroimidazo[1,2-c]quinazolin-5-yl]amino]-5-amino-7-fluoroimidazo[1,2-c]quinazoline-2-carbonyl]-3,4-dihydro-1H-isoquinolin-6-yl]-N-pyridin-2-ylacetamide
• SMILES: Nc1nc2c(F)cc(Nc3nc4c(F)cccc4c4nc(C(=O)N5CCN6CCCC[C@@H]6C5)cn34)cc2c2nc(C(=O)N3CCc4cc(CC(=O)Nc5ccccn5)ccc4C3)cn12
• InChI: InChI=1S/C46H41F2N13O3/c47-33-8-5-7-31-39(33)56-46(61-25-36(52-41(31)61)44(64)59-17-16-57-14-4-2-6-30(57)23-59)51-29-20-32-40(34(48)21-29)55-45(49)60-24-35(53-42(32)60)43(63)58-15-12-27-18-26(10-11-28(27)22-58)19-38(62)54-37-9-1-3-13-50-37/h1,3,5,7-11,13,18,20-21,24-25,30H,2,4,6,12,14-17,19,22-23H2,(H2,49,55)(H,51,56)(H,50,54,62)/t30-/m1/s1
• InChIKey: QMIZMCYRURTFJG-SSEXGKCCSA-N
• XLogP: 5.77
• TPSA: 184.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	861.92
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 2-[2-[9-[[2-[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carbonyl]-7-fluoroimidazo[1,2-c]quinazolin-5-yl]amino]-5-amino-7-fluoroimidazo[1,2-c]quinazoline-2-carbonyl]-3,4-dihydro-1H-isoquinolin-6-yl]-N-pyridin-2-ylacetamide?

The IUPAC name of 2-[2-[9-[[2-[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carbonyl]-7-fluoroimidazo[1,2-c]quinazolin-5-yl]amino]-5-amino-7-fluoroimidazo[1,2-c]quinazoline-2-carbonyl]-3,4-dihydro-1H-isoquinolin-6-yl]-N-pyridin-2-ylacetamide (CID 138721150) is 2-[2-[9-[[2-[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carbonyl]-7-fluoroimidazo[1,2-c]quinazolin-5-yl]amino]-5-amino-7-fluoroimidazo[1,2-c]quinazoline-2-carbonyl]-3,4-dihydro-1H-isoquinolin-6-yl]-N-pyridin-2-ylacetamide.

What is the SMILES notation for 2-[2-[9-[[2-[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carbonyl]-7-fluoroimidazo[1,2-c]quinazolin-5-yl]amino]-5-amino-7-fluoroimidazo[1,2-c]quinazoline-2-carbonyl]-3,4-dihydro-1H-isoquinolin-6-yl]-N-pyridin-2-ylacetamide?

The canonical SMILES for 2-[2-[9-[[2-[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carbonyl]-7-fluoroimidazo[1,2-c]quinazolin-5-yl]amino]-5-amino-7-fluoroimidazo[1,2-c]quinazoline-2-carbonyl]-3,4-dihydro-1H-isoquinolin-6-yl]-N-pyridin-2-ylacetamide is Nc1nc2c(F)cc(Nc3nc4c(F)cccc4c4nc(C(=O)N5CCN6CCCC[C@@H]6C5)cn34)cc2c2nc(C(=O)N3CCc4cc(CC(=O)Nc5ccccn5)ccc4C3)cn12.

What is the InChIKey of 2-[2-[9-[[2-[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carbonyl]-7-fluoroimidazo[1,2-c]quinazolin-5-yl]amino]-5-amino-7-fluoroimidazo[1,2-c]quinazoline-2-carbonyl]-3,4-dihydro-1H-isoquinolin-6-yl]-N-pyridin-2-ylacetamide?

The InChIKey is QMIZMCYRURTFJG-SSEXGKCCSA-N. The full InChI is InChI=1S/C46H41F2N13O3/c47-33-8-5-7-31-39(33)56-46(61-25-36(52-41(31)61)44(64)59-17-16-57-14-4-2-6-30(57)23-59)51-29-20-32-40(34(48)21-29)55-45(49)60-24-35(53-42(32)60)43(63)58-15-12-27-18-26(10-11-28(27)22-58)19-38(62)54-37-9-1-3-13-50-37/h1,3,5,7-11,13,18,20-21,24-25,30H,2,4,6,12,14-17,19,22-23H2,(H2,49,55)(H,51,56)(H,50,54,62)/t30-/m1/s1.

What are the key properties of 2-[2-[9-[[2-[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carbonyl]-7-fluoroimidazo[1,2-c]quinazolin-5-yl]amino]-5-amino-7-fluoroimidazo[1,2-c]quinazoline-2-carbonyl]-3,4-dihydro-1H-isoquinolin-6-yl]-N-pyridin-2-ylacetamide?

2-[2-[9-[[2-[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carbonyl]-7-fluoroimidazo[1,2-c]quinazolin-5-yl]amino]-5-amino-7-fluoroimidazo[1,2-c]quinazoline-2-carbonyl]-3,4-dihydro-1H-isoquinolin-6-yl]-N-pyridin-2-ylacetamide has a molecular weight of 861.92 g/mol, XLogP of 5.77, 7 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[9-[[2-[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carbonyl]-7-fluoroimidazo[1,2-c]quinazolin-5-yl]amino]-5-amino-7-fluoroimidazo[1,2-c]quinazoline-2-carbonyl]-3,4-dihydro-1H-isoquinolin-6-yl]-N-pyridin-2-ylacetamide is sourced from PubChem (CID 138721150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).