5-[(2R)-1-(dimethylamino)propan-2-yl]oxy-N-(5-fluoroquinolin-6-yl)-7-[5-[[[(2R)-2-[4-[(5-fluoroquinolin-6-yl)amino]-7-(3-oxa-6-azabicyclo[3.1.1]heptan-6-yl)quinazolin-5-yl]oxypropyl]-methylamino]methyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]quinazolin-4-amine

C55H56F2N14O3 — CID 165120537

IUPAC5-[(2R)-1-(dimethylamino)propan-2-yl]oxy-N-(5-fluoroquinolin-6-yl)-7-[5-[[[(2R)-2-[4-[(5-fluoroquinolin-6-yl)amino]-7-(3-oxa-6-azabicyclo[3.1.1]heptan-6-yl)quinazolin-5-yl]oxypropyl]-methylamino]methyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]quinazolin-4-amine
SMILESC[C@H](CN(C)C)Oc1cc(N2Cc3cncn3C(CN(C)C[C@@H](C)Oc3cc(N4C5COCC4C5)cc4ncnc(Nc5ccc6ncccc6c5F)c34)C2)cc2ncnc(Nc3ccc4ncccc4c3F)c12
InChIInChI=1S/C55H56F2N14O3/c1-32(22-67(3)4)73-48-19-34(17-46-50(48)54(63-29-61-46)65-44-12-10-42-40(52(44)56)8-6-14-59-42)69-25-38-21-58-31-70(38)39(26-69)24-68(5)23-33(2)74-49-20-35(71-36-16-37(71)28-72-27-36)18-47-51(49)55(64-30-62-47)66-45-13-11-43-41(53(45)57)9-7-15-60-43/h6-15,17-21,29-33,36-37,39H,16,22-28H2,1-5H3,(H,61,63,65)(H,62,64,66)/t32-,33-,36?,37?,39?/m1/s1
InChIKeyANPCMSKKQJRLAE-FWGBIROMSA-N
MW999.14 g/mol
LogP8.90
Rot. Bonds16

About 5-[(2R)-1-(dimethylamino)propan-2-yl]oxy-N-(5-fluoroquinolin-6-yl)-7-[5-[[[(2R)-2-[4-[(5-fluoroquinolin-6-yl)amino]-7-(3-oxa-6-azabicyclo[3.1.1]heptan-6-yl)quinazolin-5-yl]oxypropyl]-methylamino]methyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]quinazolin-4-amine

5-[(2R)-1-(dimethylamino)propan-2-yl]oxy-N-(5-fluoroquinolin-6-yl)-7-[5-[[[(2R)-2-[4-[(5-fluoroquinolin-6-yl)amino]-7-(3-oxa-6-azabicyclo[3.1.1]heptan-6-yl)quinazolin-5-yl]oxypropyl]-methylamino]methyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]quinazolin-4-amine (PubChem CID 165120537) has the molecular formula C55H56F2N14O3 and a molecular weight of 999.14 g/mol. Its IUPAC name is 5-[(2R)-1-(dimethylamino)propan-2-yl]oxy-N-(5-fluoroquinolin-6-yl)-7-[5-[[[(2R)-2-[4-[(5-fluoroquinolin-6-yl)amino]-7-(3-oxa-6-azabicyclo[3.1.1]heptan-6-yl)quinazolin-5-yl]oxypropyl]-methylamino]methyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]quinazolin-4-amine.

Molecular Properties

Compound Name5-[(2R)-1-(dimethylamino)propan-2-yl]oxy-N-(5-fluoroquinolin-6-yl)-7-[5-[[[(2R)-2-[4-[(5-fluoroquinolin-6-yl)amino]-7-(3-oxa-6-azabicyclo[3.1.1]heptan-6-yl)quinazolin-5-yl]oxypropyl]-methylamino]methyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]quinazolin-4-amine
PubChem CID165120537
Molecular FormulaC55H56F2N14O3
Molecular Weight999.14 g/mol
Exact Mass998.46
IUPAC Name5-[(2R)-1-(dimethylamino)propan-2-yl]oxy-N-(5-fluoroquinolin-6-yl)-7-[5-[[[(2R)-2-[4-[(5-fluoroquinolin-6-yl)amino]-7-(3-oxa-6-azabicyclo[3.1.1]heptan-6-yl)quinazolin-5-yl]oxypropyl]-methylamino]methyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]quinazolin-4-amine
SMILESC[C@H](CN(C)C)Oc1cc(N2Cc3cncn3C(CN(C)C[C@@H](C)Oc3cc(N4C5COCC4C5)cc4ncnc(Nc5ccc6ncccc6c5F)c34)C2)cc2ncnc(Nc3ccc4ncccc4c3F)c12
InChIInChI=1S/C55H56F2N14O3/c1-32(22-67(3)4)73-48-19-34(17-46-50(48)54(63-29-61-46)65-44-12-10-42-40(52(44)56)8-6-14-59-42)69-25-38-21-58-31-70(38)39(26-69)24-68(5)23-33(2)74-49-20-35(71-36-16-37(71)28-72-27-36)18-47-51(49)55(64-30-62-47)66-45-13-11-43-41(53(45)57)9-7-15-60-43/h6-15,17-21,29-33,36-37,39H,16,22-28H2,1-5H3,(H,61,63,65)(H,62,64,66)/t32-,33-,36?,37?,39?/m1/s1
InChIKeyANPCMSKKQJRLAE-FWGBIROMSA-N
XLogP8.90
TPSA159.87 Ų
H-Bond Donors2
H-Bond Acceptors17
Rotatable Bonds16
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500999.14
LogP ≤ 58.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1017

Analyze 5-[(2R)-1-(dimethylamino)propan-2-yl]oxy-N-(5-fluoroquinolin-6-yl)-7-[5-[[[(2R)-2-[4-[(5-fluoroquinolin-6-yl)amino]-7-(3-oxa-6-azabicyclo[3.1.1]heptan-6-yl)quinazolin-5-yl]oxypropyl]-methylamino]methyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]quinazolin-4-amine with MolForge

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Launch Full Analysis

Related Compounds

2-[(3R)-1-[5-[(2R)-1-(dimethylamino)propan-2-yl]oxy-4-[(5-fluoroquinolin-6-yl)amino]quinazolin-7-yl]pyrrolidin-3-yl]propan-2-ol
CID 165120302
1-[5-[(2R)-1-(dimethylamino)propan-2-yl]oxy-4-[(5-fluoroquinolin-6-yl)amino]quinazolin-7-yl]pyrrolidin-2-one
CID 165120308
5-[(2R)-1-(dimethylamino)propan-2-yl]oxy-N-(5-fluoroquinolin-6-yl)-7-[(3S)-3-methoxypyrrolidin-1-yl]pyrido[4,3-d]pyrimidin-4-amine
CID 165120541
N-(5-fluoroquinolin-6-yl)-7-[1-(2-methoxyethyl)pyrazol-4-yl]-5-[(1R)-1-(oxetan-3-yl)ethoxy]quinazolin-4-amine
CID 165120613
5-[(2R,3R)-3-(dimethylamino)butan-2-yl]oxy-N-(5-fluoroquinolin-6-yl)-7-(1-methylpyrazol-4-yl)quinazolin-4-amine
CID 165120699
N-(5,8-difluoroquinolin-6-yl)-5-[(2R)-1-(dimethylamino)propan-2-yl]oxy-7-(1-methylpyrazol-4-yl)quinazolin-4-amine
CID 165120422
7-bromo-5-[(2S,3S)-3-(dimethylamino)butan-2-yl]oxy-N-(5-fluoroquinolin-6-yl)quinazolin-4-amine
CID 165120608
7-bromo-N-(5,8-difluoroquinolin-6-yl)-5-[(2R)-1-(dimethylamino)propan-2-yl]oxyquinazolin-4-amine
CID 165120441
ethane;2-[4-[(5-fluoroquinolin-6-yl)amino]-7-(1-methylpyrazol-4-yl)quinazolin-5-yl]oxy-N,N-dimethylpropanamide
CID 165120415
6-[[5-[(2R)-1-(dimethylamino)propan-2-yl]oxy-7-(1-methylpyrazol-4-yl)quinazolin-4-yl]amino]-5-fluoro-1H-quinolin-2-one
CID 165120383
5-[1-(dimethylamino)propan-2-yloxy]-N-[3-ethenyl-4-(methylideneamino)phenyl]-7-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)quinazolin-4-amine
CID 165120592
5-[(2R)-1-(dimethylamino)propan-2-yl]oxy-7-(1-methylpyrazol-4-yl)-N-quinoxalin-6-ylquinazolin-4-amine
CID 165120558

Frequently Asked Questions

What is the IUPAC name of 5-[(2R)-1-(dimethylamino)propan-2-yl]oxy-N-(5-fluoroquinolin-6-yl)-7-[5-[[[(2R)-2-[4-[(5-fluoroquinolin-6-yl)amino]-7-(3-oxa-6-azabicyclo[3.1.1]heptan-6-yl)quinazolin-5-yl]oxypropyl]-methylamino]methyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]quinazolin-4-amine?
The IUPAC name of 5-[(2R)-1-(dimethylamino)propan-2-yl]oxy-N-(5-fluoroquinolin-6-yl)-7-[5-[[[(2R)-2-[4-[(5-fluoroquinolin-6-yl)amino]-7-(3-oxa-6-azabicyclo[3.1.1]heptan-6-yl)quinazolin-5-yl]oxypropyl]-methylamino]methyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]quinazolin-4-amine (CID 165120537) is 5-[(2R)-1-(dimethylamino)propan-2-yl]oxy-N-(5-fluoroquinolin-6-yl)-7-[5-[[[(2R)-2-[4-[(5-fluoroquinolin-6-yl)amino]-7-(3-oxa-6-azabicyclo[3.1.1]heptan-6-yl)quinazolin-5-yl]oxypropyl]-methylamino]methyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]quinazolin-4-amine.
What is the SMILES notation for 5-[(2R)-1-(dimethylamino)propan-2-yl]oxy-N-(5-fluoroquinolin-6-yl)-7-[5-[[[(2R)-2-[4-[(5-fluoroquinolin-6-yl)amino]-7-(3-oxa-6-azabicyclo[3.1.1]heptan-6-yl)quinazolin-5-yl]oxypropyl]-methylamino]methyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]quinazolin-4-amine?
The canonical SMILES for 5-[(2R)-1-(dimethylamino)propan-2-yl]oxy-N-(5-fluoroquinolin-6-yl)-7-[5-[[[(2R)-2-[4-[(5-fluoroquinolin-6-yl)amino]-7-(3-oxa-6-azabicyclo[3.1.1]heptan-6-yl)quinazolin-5-yl]oxypropyl]-methylamino]methyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]quinazolin-4-amine is C[C@H](CN(C)C)Oc1cc(N2Cc3cncn3C(CN(C)C[C@@H](C)Oc3cc(N4C5COCC4C5)cc4ncnc(Nc5ccc6ncccc6c5F)c34)C2)cc2ncnc(Nc3ccc4ncccc4c3F)c12.
What is the InChIKey of 5-[(2R)-1-(dimethylamino)propan-2-yl]oxy-N-(5-fluoroquinolin-6-yl)-7-[5-[[[(2R)-2-[4-[(5-fluoroquinolin-6-yl)amino]-7-(3-oxa-6-azabicyclo[3.1.1]heptan-6-yl)quinazolin-5-yl]oxypropyl]-methylamino]methyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]quinazolin-4-amine?
The InChIKey is ANPCMSKKQJRLAE-FWGBIROMSA-N. The full InChI is InChI=1S/C55H56F2N14O3/c1-32(22-67(3)4)73-48-19-34(17-46-50(48)54(63-29-61-46)65-44-12-10-42-40(52(44)56)8-6-14-59-42)69-25-38-21-58-31-70(38)39(26-69)24-68(5)23-33(2)74-49-20-35(71-36-16-37(71)28-72-27-36)18-47-51(49)55(64-30-62-47)66-45-13-11-43-41(53(45)57)9-7-15-60-43/h6-15,17-21,29-33,36-37,39H,16,22-28H2,1-5H3,(H,61,63,65)(H,62,64,66)/t32-,33-,36?,37?,39?/m1/s1.
What are the key properties of 5-[(2R)-1-(dimethylamino)propan-2-yl]oxy-N-(5-fluoroquinolin-6-yl)-7-[5-[[[(2R)-2-[4-[(5-fluoroquinolin-6-yl)amino]-7-(3-oxa-6-azabicyclo[3.1.1]heptan-6-yl)quinazolin-5-yl]oxypropyl]-methylamino]methyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]quinazolin-4-amine?
5-[(2R)-1-(dimethylamino)propan-2-yl]oxy-N-(5-fluoroquinolin-6-yl)-7-[5-[[[(2R)-2-[4-[(5-fluoroquinolin-6-yl)amino]-7-(3-oxa-6-azabicyclo[3.1.1]heptan-6-yl)quinazolin-5-yl]oxypropyl]-methylamino]methyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]quinazolin-4-amine has a molecular weight of 999.14 g/mol, XLogP of 8.90, 16 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2R)-1-(dimethylamino)propan-2-yl]oxy-N-(5-fluoroquinolin-6-yl)-7-[5-[[[(2R)-2-[4-[(5-fluoroquinolin-6-yl)amino]-7-(3-oxa-6-azabicyclo[3.1.1]heptan-6-yl)quinazolin-5-yl]oxypropyl]-methylamino]methyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]quinazolin-4-amine is sourced from PubChem (CID 165120537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).