ethyl 4-[2-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]propyl]quinazolin-4-yl]benzoate;N-hydroxy-4-[2-[(1S)-1-(7H-purin-6-ylamino)propyl]quinazolin-4-yl]benzamide;1-iodopropane;vanadium

C56H57IN15O5V- — CID 157187444

IUPACethyl 4-[2-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]propyl]quinazolin-4-yl]benzoate;N-hydroxy-4-[2-[(1S)-1-(7H-purin-6-ylamino)propyl]quinazolin-4-yl]benzamide;1-iodopropane;vanadium
SMILESCCOC(=O)c1ccc(-c2nc([C@H](CC)Nc3ncnc4c3ncn4C3CCCCO3)nc3ccccc23)cc1.CC[C@H](Nc1ncnc2nc[nH]c12)c1nc(-c2ccc(C(=O)NO)cc2)c2ccccc2n1.CC[CH-]I.[V]
InChIInChI=1S/C30H31N7O3.C23H20N8O2.C3H6I.V/c1-3-22(34-28-26-29(32-17-31-28)37(18-33-26)24-11-7-8-16-40-24)27-35-23-10-6-5-9-21(23)25(36-27)19-12-14-20(15-13-19)30(38)39-4-2;1-2-16(28-22-19-21(25-11-24-19)26-12-27-22)20-29-17-6-4-3-5-15(17)18(30-20)13-7-9-14(10-8-13)23(32)31-33;1-2-3-4;/h5-6,9-10,12-15,17-18,22,24H,3-4,7-8,11,16H2,1-2H3,(H,31,32,34);3-12,16,33H,2H2,1H3,(H,31,32)(H2,24,25,26,27,28);3H,2H2,1H3;/q;;-1;/t22-,24?;16-;;/m00../s1
InChIKeySWKWTJPJKUDQRD-VZTFZNHJSA-N
MW1198.02 g/mol
LogP11.51
Rot. Bonds15

About ethyl 4-[2-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]propyl]quinazolin-4-yl]benzoate;N-hydroxy-4-[2-[(1S)-1-(7H-purin-6-ylamino)propyl]quinazolin-4-yl]benzamide;1-iodopropane;vanadium

ethyl 4-[2-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]propyl]quinazolin-4-yl]benzoate;N-hydroxy-4-[2-[(1S)-1-(7H-purin-6-ylamino)propyl]quinazolin-4-yl]benzamide;1-iodopropane;vanadium (PubChem CID 157187444) has the molecular formula C56H57IN15O5V- and a molecular weight of 1198.02 g/mol. Its IUPAC name is ethyl 4-[2-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]propyl]quinazolin-4-yl]benzoate;N-hydroxy-4-[2-[(1S)-1-(7H-purin-6-ylamino)propyl]quinazolin-4-yl]benzamide;1-iodopropane;vanadium.

Molecular Properties

Compound Nameethyl 4-[2-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]propyl]quinazolin-4-yl]benzoate;N-hydroxy-4-[2-[(1S)-1-(7H-purin-6-ylamino)propyl]quinazolin-4-yl]benzamide;1-iodopropane;vanadium
PubChem CID157187444
Molecular FormulaC56H57IN15O5V-
Molecular Weight1198.02 g/mol
Exact Mass1197.32
IUPAC Nameethyl 4-[2-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]propyl]quinazolin-4-yl]benzoate;N-hydroxy-4-[2-[(1S)-1-(7H-purin-6-ylamino)propyl]quinazolin-4-yl]benzamide;1-iodopropane;vanadium
SMILESCCOC(=O)c1ccc(-c2nc([C@H](CC)Nc3ncnc4c3ncn4C3CCCCO3)nc3ccccc23)cc1.CC[C@H](Nc1ncnc2nc[nH]c12)c1nc(-c2ccc(C(=O)NO)cc2)c2ccccc2n1.CC[CH-]I.[V]
InChIInChI=1S/C30H31N7O3.C23H20N8O2.C3H6I.V/c1-3-22(34-28-26-29(32-17-31-28)37(18-33-26)24-11-7-8-16-40-24)27-35-23-10-6-5-9-21(23)25(36-27)19-12-14-20(15-13-19)30(38)39-4-2;1-2-16(28-22-19-21(25-11-24-19)26-12-27-22)20-29-17-6-4-3-5-15(17)18(30-20)13-7-9-14(10-8-13)23(32)31-33;1-2-3-4;/h5-6,9-10,12-15,17-18,22,24H,3-4,7-8,11,16H2,1-2H3,(H,31,32,34);3-12,16,33H,2H2,1H3,(H,31,32)(H2,24,25,26,27,28);3H,2H2,1H3;/q;;-1;/t22-,24?;16-;;/m00../s1
InChIKeySWKWTJPJKUDQRD-VZTFZNHJSA-N
XLogP11.51
TPSA258.54 Ų
H-Bond Donors5
H-Bond Acceptors18
Rotatable Bonds15
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001198.02
LogP ≤ 511.51
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze ethyl 4-[2-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]propyl]quinazolin-4-yl]benzoate;N-hydroxy-4-[2-[(1S)-1-(7H-purin-6-ylamino)propyl]quinazolin-4-yl]benzamide;1-iodopropane;vanadium with MolForge

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Related Compounds

N-[2-(1H-indol-3-yl)ethyl]-2-(5-methyl-3-pyridinyl)-9-propan-2-ylpurin-6-amine;pyridin-3-ylmethyl N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]carbamate
CID 168458926
Methyl 4-[6-[[6-(cyclopropylamino)-9-(oxan-2-yl)purin-2-yl]amino]quinolin-4-yl]benzoate
CID 122413563
methanamine;methyl 4-(4-piperidin-1-ylpiperidin-1-yl)-9H-pyrimido[4,5-b]indole-7-carboxylate;7-(2-methylpropanimidoyl)-N-(3-piperidin-1-ylpropyl)-9H-pyrimido[4,5-b]indol-4-amine
CID 145614564
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]amino]methyl]benzoate
CID 146633548
methyl 2-methyl-4-[[[2-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]propyl]-4-oxo-3-phenylquinazolin-5-yl]amino]methyl]benzoate
CID 146633569
ethyl 4-[2-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]propyl]-4-oxo-3-phenylquinazolin-5-yl]benzoate
CID 146633849
ethyl 4-[2-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]propyl]quinazolin-4-yl]benzoate
CID 146633861
ethyl 4-[2-[(1S)-1-[(9-iodophosphanylpurin-6-yl)amino]propyl]quinazolin-4-yl]benzoate
CID 146633862

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]propyl]quinazolin-4-yl]benzoate;N-hydroxy-4-[2-[(1S)-1-(7H-purin-6-ylamino)propyl]quinazolin-4-yl]benzamide;1-iodopropane;vanadium?
The IUPAC name of ethyl 4-[2-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]propyl]quinazolin-4-yl]benzoate;N-hydroxy-4-[2-[(1S)-1-(7H-purin-6-ylamino)propyl]quinazolin-4-yl]benzamide;1-iodopropane;vanadium (CID 157187444) is ethyl 4-[2-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]propyl]quinazolin-4-yl]benzoate;N-hydroxy-4-[2-[(1S)-1-(7H-purin-6-ylamino)propyl]quinazolin-4-yl]benzamide;1-iodopropane;vanadium.
What is the SMILES notation for ethyl 4-[2-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]propyl]quinazolin-4-yl]benzoate;N-hydroxy-4-[2-[(1S)-1-(7H-purin-6-ylamino)propyl]quinazolin-4-yl]benzamide;1-iodopropane;vanadium?
The canonical SMILES for ethyl 4-[2-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]propyl]quinazolin-4-yl]benzoate;N-hydroxy-4-[2-[(1S)-1-(7H-purin-6-ylamino)propyl]quinazolin-4-yl]benzamide;1-iodopropane;vanadium is CCOC(=O)c1ccc(-c2nc([C@H](CC)Nc3ncnc4c3ncn4C3CCCCO3)nc3ccccc23)cc1.CC[C@H](Nc1ncnc2nc[nH]c12)c1nc(-c2ccc(C(=O)NO)cc2)c2ccccc2n1.CC[CH-]I.[V].
What is the InChIKey of ethyl 4-[2-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]propyl]quinazolin-4-yl]benzoate;N-hydroxy-4-[2-[(1S)-1-(7H-purin-6-ylamino)propyl]quinazolin-4-yl]benzamide;1-iodopropane;vanadium?
The InChIKey is SWKWTJPJKUDQRD-VZTFZNHJSA-N. The full InChI is InChI=1S/C30H31N7O3.C23H20N8O2.C3H6I.V/c1-3-22(34-28-26-29(32-17-31-28)37(18-33-26)24-11-7-8-16-40-24)27-35-23-10-6-5-9-21(23)25(36-27)19-12-14-20(15-13-19)30(38)39-4-2;1-2-16(28-22-19-21(25-11-24-19)26-12-27-22)20-29-17-6-4-3-5-15(17)18(30-20)13-7-9-14(10-8-13)23(32)31-33;1-2-3-4;/h5-6,9-10,12-15,17-18,22,24H,3-4,7-8,11,16H2,1-2H3,(H,31,32,34);3-12,16,33H,2H2,1H3,(H,31,32)(H2,24,25,26,27,28);3H,2H2,1H3;/q;;-1;/t22-,24?;16-;;/m00../s1.
What are the key properties of ethyl 4-[2-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]propyl]quinazolin-4-yl]benzoate;N-hydroxy-4-[2-[(1S)-1-(7H-purin-6-ylamino)propyl]quinazolin-4-yl]benzamide;1-iodopropane;vanadium?
ethyl 4-[2-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]propyl]quinazolin-4-yl]benzoate;N-hydroxy-4-[2-[(1S)-1-(7H-purin-6-ylamino)propyl]quinazolin-4-yl]benzamide;1-iodopropane;vanadium has a molecular weight of 1198.02 g/mol, XLogP of 11.51, 15 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]propyl]quinazolin-4-yl]benzoate;N-hydroxy-4-[2-[(1S)-1-(7H-purin-6-ylamino)propyl]quinazolin-4-yl]benzamide;1-iodopropane;vanadium is sourced from PubChem (CID 157187444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).