5-(aminomethyl)-2-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]propyl]-3-phenylquinazolin-4-one;3-boronobenzoic acid;ethane;[3-[[2-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]propyl]-4-oxo-3-phenylquinazolin-5-yl]methylcarbamoyl]phenyl]boronic acid;[3-[[4-oxo-3-phenyl-2-[(1S)-1-(7H-purin-6-ylamino)propyl]quinazolin-5-yl]methylcarbamoyl]phenyl]boronic acid;vanadium

C102H104B3N24O15V- — CID 158865051

IUPAC5-(aminomethyl)-2-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]propyl]-3-phenylquinazolin-4-one;3-boronobenzoic acid;ethane;[3-[[2-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]propyl]-4-oxo-3-phenylquinazolin-5-yl]methylcarbamoyl]phenyl]boronic acid;[3-[[4-oxo-3-phenyl-2-[(1S)-1-(7H-purin-6-ylamino)propyl]quinazolin-5-yl]methylcarbamoyl]phenyl]boronic acid;vanadium
SMILESCC[C@H](Nc1ncnc2c1ncn2C1CCCCO1)c1nc2cccc(CN)c2c(=O)n1-c1ccccc1.CC[C@H](Nc1ncnc2c1ncn2C1CCCCO1)c1nc2cccc(CNC(=O)c3cccc(B(O)O)c3)c2c(=O)n1-c1ccccc1.CC[C@H](Nc1ncnc2nc[nH]c12)c1nc2cccc(CNC(=O)c3cccc(B(O)O)c3)c2c(=O)n1-c1ccccc1.O=C(O)c1cccc(B(O)O)c1.[CH2-]C.[V]
InChIInChI=1S/C35H35BN8O5.C30H27BN8O4.C28H30N8O2.C7H7BO4.C2H5.V/c1-2-26(41-31-30-33(39-20-38-31)43(21-40-30)28-16-6-7-17-49-28)32-42-27-15-9-11-23(29(27)35(46)44(32)25-13-4-3-5-14-25)19-37-34(45)22-10-8-12-24(18-22)36(47)48;1-2-22(37-27-25-26(34-16-33-25)35-17-36-27)28-38-23-13-7-9-19(24(23)30(41)39(28)21-11-4-3-5-12-21)15-32-29(40)18-8-6-10-20(14-18)31(42)43;1-2-20(33-25-24-27(31-16-30-25)35(17-32-24)22-13-6-7-14-38-22)26-34-21-12-8-9-18(15-29)23(21)28(37)36(26)19-10-4-3-5-11-19;9-7(10)5-2-1-3-6(4-5)8(11)12;1-2;/h3-5,8-15,18,20-21,26,28,47-48H,2,6-7,16-17,19H2,1H3,(H,37,45)(H,38,39,41);3-14,16-17,22,42-43H,2,15H2,1H3,(H,32,40)(H2,33,34,35,36,37);3-5,8-12,16-17,20,22H,2,6-7,13-15,29H2,1H3,(H,30,31,33);1-4,11-12H,(H,9,10);1H2,2H3;/q;;;;-1;/t26-,28?;22-;20-,22?;;;/m000.../s1
InChIKeyJJJPJVQGHPEHMR-RZBITOAVSA-N
MW1989.49 g/mol
LogP9.77
Rot. Bonds28

About 5-(aminomethyl)-2-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]propyl]-3-phenylquinazolin-4-one;3-boronobenzoic acid;ethane;[3-[[2-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]propyl]-4-oxo-3-phenylquinazolin-5-yl]methylcarbamoyl]phenyl]boronic acid;[3-[[4-oxo-3-phenyl-2-[(1S)-1-(7H-purin-6-ylamino)propyl]quinazolin-5-yl]methylcarbamoyl]phenyl]boronic acid;vanadium

5-(aminomethyl)-2-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]propyl]-3-phenylquinazolin-4-one;3-boronobenzoic acid;ethane;[3-[[2-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]propyl]-4-oxo-3-phenylquinazolin-5-yl]methylcarbamoyl]phenyl]boronic acid;[3-[[4-oxo-3-phenyl-2-[(1S)-1-(7H-purin-6-ylamino)propyl]quinazolin-5-yl]methylcarbamoyl]phenyl]boronic acid;vanadium (PubChem CID 158865051) has the molecular formula C102H104B3N24O15V- and a molecular weight of 1989.49 g/mol. Its IUPAC name is 5-(aminomethyl)-2-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]propyl]-3-phenylquinazolin-4-one;3-boronobenzoic acid;ethane;[3-[[2-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]propyl]-4-oxo-3-phenylquinazolin-5-yl]methylcarbamoyl]phenyl]boronic acid;[3-[[4-oxo-3-phenyl-2-[(1S)-1-(7H-purin-6-ylamino)propyl]quinazolin-5-yl]methylcarbamoyl]phenyl]boronic acid;vanadium.

Molecular Properties

Compound Name5-(aminomethyl)-2-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]propyl]-3-phenylquinazolin-4-one;3-boronobenzoic acid;ethane;[3-[[2-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]propyl]-4-oxo-3-phenylquinazolin-5-yl]methylcarbamoyl]phenyl]boronic acid;[3-[[4-oxo-3-phenyl-2-[(1S)-1-(7H-purin-6-ylamino)propyl]quinazolin-5-yl]methylcarbamoyl]phenyl]boronic acid;vanadium
PubChem CID158865051
Molecular FormulaC102H104B3N24O15V-
Molecular Weight1989.49 g/mol
Exact Mass1988.78
IUPAC Name5-(aminomethyl)-2-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]propyl]-3-phenylquinazolin-4-one;3-boronobenzoic acid;ethane;[3-[[2-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]propyl]-4-oxo-3-phenylquinazolin-5-yl]methylcarbamoyl]phenyl]boronic acid;[3-[[4-oxo-3-phenyl-2-[(1S)-1-(7H-purin-6-ylamino)propyl]quinazolin-5-yl]methylcarbamoyl]phenyl]boronic acid;vanadium
SMILESCC[C@H](Nc1ncnc2c1ncn2C1CCCCO1)c1nc2cccc(CN)c2c(=O)n1-c1ccccc1.CC[C@H](Nc1ncnc2c1ncn2C1CCCCO1)c1nc2cccc(CNC(=O)c3cccc(B(O)O)c3)c2c(=O)n1-c1ccccc1.CC[C@H](Nc1ncnc2nc[nH]c12)c1nc2cccc(CNC(=O)c3cccc(B(O)O)c3)c2c(=O)n1-c1ccccc1.O=C(O)c1cccc(B(O)O)c1.[CH2-]C.[V]
InChIInChI=1S/C35H35BN8O5.C30H27BN8O4.C28H30N8O2.C7H7BO4.C2H5.V/c1-2-26(41-31-30-33(39-20-38-31)43(21-40-30)28-16-6-7-17-49-28)32-42-27-15-9-11-23(29(27)35(46)44(32)25-13-4-3-5-14-25)19-37-34(45)22-10-8-12-24(18-22)36(47)48;1-2-22(37-27-25-26(34-16-33-25)35-17-36-27)28-38-23-13-7-9-19(24(23)30(41)39(28)21-11-4-3-5-12-21)15-32-29(40)18-8-6-10-20(14-18)31(42)43;1-2-20(33-25-24-27(31-16-30-25)35(17-32-24)22-13-6-7-14-38-22)26-34-21-12-8-9-18(15-29)23(21)28(37)36(26)19-10-4-3-5-11-19;9-7(10)5-2-1-3-6(4-5)8(11)12;1-2;/h3-5,8-15,18,20-21,26,28,47-48H,2,6-7,16-17,19H2,1H3,(H,37,45)(H,38,39,41);3-14,16-17,22,42-43H,2,15H2,1H3,(H,32,40)(H2,33,34,35,36,37);3-5,8-12,16-17,20,22H,2,6-7,13-15,29H2,1H3,(H,30,31,33);1-4,11-12H,(H,9,10);1H2,2H3;/q;;;;-1;/t26-,28?;22-;20-,22?;;;/m000.../s1
InChIKeyJJJPJVQGHPEHMR-RZBITOAVSA-N
XLogP9.77
TPSA543.78 Ų
H-Bond Donors14
H-Bond Acceptors35
Rotatable Bonds28
Heavy Atoms145
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001989.49
LogP ≤ 59.77
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1035

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 5-(aminomethyl)-2-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]propyl]-3-phenylquinazolin-4-one;3-boronobenzoic acid;ethane;[3-[[2-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]propyl]-4-oxo-3-phenylquinazolin-5-yl]methylcarbamoyl]phenyl]boronic acid;[3-[[4-oxo-3-phenyl-2-[(1S)-1-(7H-purin-6-ylamino)propyl]quinazolin-5-yl]methylcarbamoyl]phenyl]boronic acid;vanadium with MolForge

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Related Compounds

CID 167672434
CID 167672434
[5-(5-methyl-4-oxo-3-phenyl-3,4-dihydro-quinazolin-2-yl)-5-(9H-purin-6-ylamino)-pentyl]-carbamic acid benzyl ester
CID 11527172
benzyl N-[5-[(2-amino-7H-purin-6-yl)amino]-5-(5-methyl-4-oxo-3-phenylquinazolin-2-yl)pentyl]carbamate
CID 11556220
benzyl 7-[(2-amino-7H-purin-6-yl)amino]-7-(5-methyl-4-oxo-3-phenylquinazolin-2-yl)heptanoate
CID 58056420
benzyl 7-(5-methyl-4-oxo-3-phenylquinazolin-2-yl)-7-(7H-purin-6-ylamino)heptanoate
CID 58056425
3-[[2-[(4-aminocyclohexyl)amino]-7H-purin-6-yl]amino]benzoic acid;ethyl 4-[[2-[(4-aminocyclohexyl)amino]-7H-purin-6-yl]amino]piperidine-1-carboxylate
CID 70006042
7-[2-ethyl-3-[[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]anilino]-2-(4-morpholin-4-ylphenyl)-1H-imidazo[4,5-b]pyridine-6-carboxamide;7-[2-ethyl-3-[[[(1S)-2-hydroxy-1-phenylethyl]amino]methyl]anilino]-2-(4-morpholin-4-ylphenyl)-1H-imidazo[4,5-b]pyridine-6-carboxamide
CID 87891730
methyl 4-[2-[2-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]propyl]-4-oxo-3-phenylquinazolin-5-yl]ethyl]benzoate
CID 146585679
Methyl 4-[2-[2-[1-[[9-(oxan-2-yl)purin-6-yl]amino]propyl]-4-oxo-3-phenylquinazolin-5-yl]ethyl]benzoate
CID 146585680
methyl 4-[[[2-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]propyl]-4-oxo-3-phenylquinazolin-5-yl]methylamino]methyl]benzoate
CID 146585681
Methyl 4-[[[2-[1-[[9-(oxan-2-yl)purin-6-yl]amino]propyl]-4-oxo-3-phenylquinazolin-5-yl]methylamino]methyl]benzoate
CID 146585682
methyl 4-[[2-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]propyl]-4-oxo-3-phenylquinazolin-5-yl]methylcarbamoyl]benzoate
CID 146585696

Frequently Asked Questions

What is the IUPAC name of 5-(aminomethyl)-2-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]propyl]-3-phenylquinazolin-4-one;3-boronobenzoic acid;ethane;[3-[[2-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]propyl]-4-oxo-3-phenylquinazolin-5-yl]methylcarbamoyl]phenyl]boronic acid;[3-[[4-oxo-3-phenyl-2-[(1S)-1-(7H-purin-6-ylamino)propyl]quinazolin-5-yl]methylcarbamoyl]phenyl]boronic acid;vanadium?
The IUPAC name of 5-(aminomethyl)-2-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]propyl]-3-phenylquinazolin-4-one;3-boronobenzoic acid;ethane;[3-[[2-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]propyl]-4-oxo-3-phenylquinazolin-5-yl]methylcarbamoyl]phenyl]boronic acid;[3-[[4-oxo-3-phenyl-2-[(1S)-1-(7H-purin-6-ylamino)propyl]quinazolin-5-yl]methylcarbamoyl]phenyl]boronic acid;vanadium (CID 158865051) is 5-(aminomethyl)-2-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]propyl]-3-phenylquinazolin-4-one;3-boronobenzoic acid;ethane;[3-[[2-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]propyl]-4-oxo-3-phenylquinazolin-5-yl]methylcarbamoyl]phenyl]boronic acid;[3-[[4-oxo-3-phenyl-2-[(1S)-1-(7H-purin-6-ylamino)propyl]quinazolin-5-yl]methylcarbamoyl]phenyl]boronic acid;vanadium.
What is the SMILES notation for 5-(aminomethyl)-2-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]propyl]-3-phenylquinazolin-4-one;3-boronobenzoic acid;ethane;[3-[[2-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]propyl]-4-oxo-3-phenylquinazolin-5-yl]methylcarbamoyl]phenyl]boronic acid;[3-[[4-oxo-3-phenyl-2-[(1S)-1-(7H-purin-6-ylamino)propyl]quinazolin-5-yl]methylcarbamoyl]phenyl]boronic acid;vanadium?
The canonical SMILES for 5-(aminomethyl)-2-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]propyl]-3-phenylquinazolin-4-one;3-boronobenzoic acid;ethane;[3-[[2-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]propyl]-4-oxo-3-phenylquinazolin-5-yl]methylcarbamoyl]phenyl]boronic acid;[3-[[4-oxo-3-phenyl-2-[(1S)-1-(7H-purin-6-ylamino)propyl]quinazolin-5-yl]methylcarbamoyl]phenyl]boronic acid;vanadium is CC[C@H](Nc1ncnc2c1ncn2C1CCCCO1)c1nc2cccc(CN)c2c(=O)n1-c1ccccc1.CC[C@H](Nc1ncnc2c1ncn2C1CCCCO1)c1nc2cccc(CNC(=O)c3cccc(B(O)O)c3)c2c(=O)n1-c1ccccc1.CC[C@H](Nc1ncnc2nc[nH]c12)c1nc2cccc(CNC(=O)c3cccc(B(O)O)c3)c2c(=O)n1-c1ccccc1.O=C(O)c1cccc(B(O)O)c1.[CH2-]C.[V].
What is the InChIKey of 5-(aminomethyl)-2-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]propyl]-3-phenylquinazolin-4-one;3-boronobenzoic acid;ethane;[3-[[2-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]propyl]-4-oxo-3-phenylquinazolin-5-yl]methylcarbamoyl]phenyl]boronic acid;[3-[[4-oxo-3-phenyl-2-[(1S)-1-(7H-purin-6-ylamino)propyl]quinazolin-5-yl]methylcarbamoyl]phenyl]boronic acid;vanadium?
The InChIKey is JJJPJVQGHPEHMR-RZBITOAVSA-N. The full InChI is InChI=1S/C35H35BN8O5.C30H27BN8O4.C28H30N8O2.C7H7BO4.C2H5.V/c1-2-26(41-31-30-33(39-20-38-31)43(21-40-30)28-16-6-7-17-49-28)32-42-27-15-9-11-23(29(27)35(46)44(32)25-13-4-3-5-14-25)19-37-34(45)22-10-8-12-24(18-22)36(47)48;1-2-22(37-27-25-26(34-16-33-25)35-17-36-27)28-38-23-13-7-9-19(24(23)30(41)39(28)21-11-4-3-5-12-21)15-32-29(40)18-8-6-10-20(14-18)31(42)43;1-2-20(33-25-24-27(31-16-30-25)35(17-32-24)22-13-6-7-14-38-22)26-34-21-12-8-9-18(15-29)23(21)28(37)36(26)19-10-4-3-5-11-19;9-7(10)5-2-1-3-6(4-5)8(11)12;1-2;/h3-5,8-15,18,20-21,26,28,47-48H,2,6-7,16-17,19H2,1H3,(H,37,45)(H,38,39,41);3-14,16-17,22,42-43H,2,15H2,1H3,(H,32,40)(H2,33,34,35,36,37);3-5,8-12,16-17,20,22H,2,6-7,13-15,29H2,1H3,(H,30,31,33);1-4,11-12H,(H,9,10);1H2,2H3;/q;;;;-1;/t26-,28?;22-;20-,22?;;;/m000.../s1.
What are the key properties of 5-(aminomethyl)-2-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]propyl]-3-phenylquinazolin-4-one;3-boronobenzoic acid;ethane;[3-[[2-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]propyl]-4-oxo-3-phenylquinazolin-5-yl]methylcarbamoyl]phenyl]boronic acid;[3-[[4-oxo-3-phenyl-2-[(1S)-1-(7H-purin-6-ylamino)propyl]quinazolin-5-yl]methylcarbamoyl]phenyl]boronic acid;vanadium?
5-(aminomethyl)-2-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]propyl]-3-phenylquinazolin-4-one;3-boronobenzoic acid;ethane;[3-[[2-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]propyl]-4-oxo-3-phenylquinazolin-5-yl]methylcarbamoyl]phenyl]boronic acid;[3-[[4-oxo-3-phenyl-2-[(1S)-1-(7H-purin-6-ylamino)propyl]quinazolin-5-yl]methylcarbamoyl]phenyl]boronic acid;vanadium has a molecular weight of 1989.49 g/mol, XLogP of 9.77, 28 rotatable bonds, 14 hydrogen bond donors, and 35 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(aminomethyl)-2-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]propyl]-3-phenylquinazolin-4-one;3-boronobenzoic acid;ethane;[3-[[2-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]propyl]-4-oxo-3-phenylquinazolin-5-yl]methylcarbamoyl]phenyl]boronic acid;[3-[[4-oxo-3-phenyl-2-[(1S)-1-(7H-purin-6-ylamino)propyl]quinazolin-5-yl]methylcarbamoyl]phenyl]boronic acid;vanadium is sourced from PubChem (CID 158865051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).