5-fluoro-2-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]propyl]-3-phenylquinazolin-4-one;5-fluoro-3-phenyl-2-[(1S)-1-(7H-purin-6-ylamino)propyl]quinazolin-4-one;dihydrochloride

C49H46Cl2F2N14O3 — CID 160967780

IUPAC5-fluoro-2-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]propyl]-3-phenylquinazolin-4-one;5-fluoro-3-phenyl-2-[(1S)-1-(7H-purin-6-ylamino)propyl]quinazolin-4-one;dihydrochloride
SMILESCC[C@H](Nc1ncnc2c1ncn2C1CCCCO1)c1nc2cccc(F)c2c(=O)n1-c1ccccc1.CC[C@H](Nc1ncnc2nc[nH]c12)c1nc2cccc(F)c2c(=O)n1-c1ccccc1.Cl.Cl
InChIInChI=1S/C27H26FN7O2.C22H18FN7O.2ClH/c1-2-19(32-24-23-26(30-15-29-24)34(16-31-23)21-13-6-7-14-37-21)25-33-20-12-8-11-18(28)22(20)27(36)35(25)17-9-4-3-5-10-17;1-2-15(28-20-18-19(25-11-24-18)26-12-27-20)21-29-16-10-6-9-14(23)17(16)22(31)30(21)13-7-4-3-5-8-13;;/h3-5,8-12,15-16,19,21H,2,6-7,13-14H2,1H3,(H,29,30,32);3-12,15H,2H2,1H3,(H2,24,25,26,27,28);2*1H/t19-,21?;15-;;/m00../s1
InChIKeyQVINCIVDTYAZST-BVLJDZDOSA-N
MW987.90 g/mol
LogP9.52
Rot. Bonds11

About 5-fluoro-2-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]propyl]-3-phenylquinazolin-4-one;5-fluoro-3-phenyl-2-[(1S)-1-(7H-purin-6-ylamino)propyl]quinazolin-4-one;dihydrochloride

5-fluoro-2-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]propyl]-3-phenylquinazolin-4-one;5-fluoro-3-phenyl-2-[(1S)-1-(7H-purin-6-ylamino)propyl]quinazolin-4-one;dihydrochloride (PubChem CID 160967780) has the molecular formula C49H46Cl2F2N14O3 and a molecular weight of 987.90 g/mol. Its IUPAC name is 5-fluoro-2-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]propyl]-3-phenylquinazolin-4-one;5-fluoro-3-phenyl-2-[(1S)-1-(7H-purin-6-ylamino)propyl]quinazolin-4-one;dihydrochloride.

Molecular Properties

Compound Name5-fluoro-2-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]propyl]-3-phenylquinazolin-4-one;5-fluoro-3-phenyl-2-[(1S)-1-(7H-purin-6-ylamino)propyl]quinazolin-4-one;dihydrochloride
PubChem CID160967780
Molecular FormulaC49H46Cl2F2N14O3
Molecular Weight987.90 g/mol
Exact Mass986.32
IUPAC Name5-fluoro-2-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]propyl]-3-phenylquinazolin-4-one;5-fluoro-3-phenyl-2-[(1S)-1-(7H-purin-6-ylamino)propyl]quinazolin-4-one;dihydrochloride
SMILESCC[C@H](Nc1ncnc2c1ncn2C1CCCCO1)c1nc2cccc(F)c2c(=O)n1-c1ccccc1.CC[C@H](Nc1ncnc2nc[nH]c12)c1nc2cccc(F)c2c(=O)n1-c1ccccc1.Cl.Cl
InChIInChI=1S/C27H26FN7O2.C22H18FN7O.2ClH/c1-2-19(32-24-23-26(30-15-29-24)34(16-31-23)21-13-6-7-14-37-21)25-33-20-12-8-11-18(28)22(20)27(36)35(25)17-9-4-3-5-10-17;1-2-15(28-20-18-19(25-11-24-18)26-12-27-20)21-29-16-10-6-9-14(23)17(16)22(31)30(21)13-7-4-3-5-8-13;;/h3-5,8-12,15-16,19,21H,2,6-7,13-14H2,1H3,(H,29,30,32);3-12,15H,2H2,1H3,(H2,24,25,26,27,28);2*1H/t19-,21?;15-;;/m00../s1
InChIKeyQVINCIVDTYAZST-BVLJDZDOSA-N
XLogP9.52
TPSA201.13 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds11
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500987.90
LogP ≤ 59.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1016

Analyze 5-fluoro-2-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]propyl]-3-phenylquinazolin-4-one;5-fluoro-3-phenyl-2-[(1S)-1-(7H-purin-6-ylamino)propyl]quinazolin-4-one;dihydrochloride with MolForge

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Related Compounds

8-fluoro-3-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]propyl]-2-phenylisoquinolin-1-one;8-fluoro-2-phenyl-3-[(1S)-1-(7H-purin-6-ylamino)propyl]isoquinolin-1-one
CID 159714222
carbanide;N-hydroxy-6-[[4-oxo-3-phenyl-2-[(1S)-1-(7H-purin-6-ylamino)propyl]quinazolin-5-yl]methylamino]pyridine-3-carboxamide;methyl 6-[[2-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]propyl]-4-oxo-3-phenylquinazolin-5-yl]methylamino]pyridine-3-carboxylate;vanadium
CID 158088305
methyl 4-[[2-[1-[[9-(oxan-2-yl)purin-6-yl]amino]propyl]-4-oxo-3-phenylquinazolin-5-yl]methylcarbamoyl]benzoate
CID 146585698
5-fluoro-3-phenyl-2-[(1S)-3,3,3-trifluoro-1-(7H-purin-6-ylamino)propyl]quinazolin-4-one
CID 86272144
5-chloro-6-fluoro-3-phenyl-2-[1-(7H-purin-6-ylamino)propyl]quinazolin-4-one
CID 118044172
5-chloro-6-fluoro-3-phenyl-2-[(1S)-1-(7H-purin-6-ylamino)propyl]quinazolin-4-one
CID 118044338
3-[(1S)-1-aminopropyl]-8-fluoro-2-phenylisoquinolin-1-one;6-chloro-9-(oxan-2-yl)purine;deuterium monohydride;8-fluoro-3-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]propyl]-2-phenylisoquinolin-1-one;hydrofluoride
CID 161135736
3-anilino-5-fluoro-2-[1-(7H-purin-6-ylamino)propyl]quinazolin-4-one
CID 73332633
N-hydroxy-1-[4-oxo-3-phenyl-2-[(1S)-1-(7H-purin-6-ylamino)propyl]quinazolin-5-yl]iodanuidylformamide
CID 142506075
5-fluoro-3-phenyl-2-[(1S)-1-(5H-pyrrolo[2,3-d]pyrimidin-4-ylamino)propyl]quinazolin-4-one
CID 147972305
5-chloro-3-(3,5-difluorophenyl)-2-[(1S)-1-(7H-purin-6-ylamino)propyl]quinazolin-4-one
CID 11677104
6-fluoro-3-(2-fluorophenyl)-5-methyl-2-[(1S)-1-(7H-purin-6-ylamino)propyl]quinazolin-4-one
CID 144835144

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]propyl]-3-phenylquinazolin-4-one;5-fluoro-3-phenyl-2-[(1S)-1-(7H-purin-6-ylamino)propyl]quinazolin-4-one;dihydrochloride?
The IUPAC name of 5-fluoro-2-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]propyl]-3-phenylquinazolin-4-one;5-fluoro-3-phenyl-2-[(1S)-1-(7H-purin-6-ylamino)propyl]quinazolin-4-one;dihydrochloride (CID 160967780) is 5-fluoro-2-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]propyl]-3-phenylquinazolin-4-one;5-fluoro-3-phenyl-2-[(1S)-1-(7H-purin-6-ylamino)propyl]quinazolin-4-one;dihydrochloride.
What is the SMILES notation for 5-fluoro-2-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]propyl]-3-phenylquinazolin-4-one;5-fluoro-3-phenyl-2-[(1S)-1-(7H-purin-6-ylamino)propyl]quinazolin-4-one;dihydrochloride?
The canonical SMILES for 5-fluoro-2-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]propyl]-3-phenylquinazolin-4-one;5-fluoro-3-phenyl-2-[(1S)-1-(7H-purin-6-ylamino)propyl]quinazolin-4-one;dihydrochloride is CC[C@H](Nc1ncnc2c1ncn2C1CCCCO1)c1nc2cccc(F)c2c(=O)n1-c1ccccc1.CC[C@H](Nc1ncnc2nc[nH]c12)c1nc2cccc(F)c2c(=O)n1-c1ccccc1.Cl.Cl.
What is the InChIKey of 5-fluoro-2-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]propyl]-3-phenylquinazolin-4-one;5-fluoro-3-phenyl-2-[(1S)-1-(7H-purin-6-ylamino)propyl]quinazolin-4-one;dihydrochloride?
The InChIKey is QVINCIVDTYAZST-BVLJDZDOSA-N. The full InChI is InChI=1S/C27H26FN7O2.C22H18FN7O.2ClH/c1-2-19(32-24-23-26(30-15-29-24)34(16-31-23)21-13-6-7-14-37-21)25-33-20-12-8-11-18(28)22(20)27(36)35(25)17-9-4-3-5-10-17;1-2-15(28-20-18-19(25-11-24-18)26-12-27-20)21-29-16-10-6-9-14(23)17(16)22(31)30(21)13-7-4-3-5-8-13;;/h3-5,8-12,15-16,19,21H,2,6-7,13-14H2,1H3,(H,29,30,32);3-12,15H,2H2,1H3,(H2,24,25,26,27,28);2*1H/t19-,21?;15-;;/m00../s1.
What are the key properties of 5-fluoro-2-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]propyl]-3-phenylquinazolin-4-one;5-fluoro-3-phenyl-2-[(1S)-1-(7H-purin-6-ylamino)propyl]quinazolin-4-one;dihydrochloride?
5-fluoro-2-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]propyl]-3-phenylquinazolin-4-one;5-fluoro-3-phenyl-2-[(1S)-1-(7H-purin-6-ylamino)propyl]quinazolin-4-one;dihydrochloride has a molecular weight of 987.90 g/mol, XLogP of 9.52, 11 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]propyl]-3-phenylquinazolin-4-one;5-fluoro-3-phenyl-2-[(1S)-1-(7H-purin-6-ylamino)propyl]quinazolin-4-one;dihydrochloride is sourced from PubChem (CID 160967780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).