5-bromo-3-methanimidoylpyridin-2-amine;methane;N-(1-phenylethyl)-6-(1H-pyrazolo[3,4-b]pyridin-5-yl)quinazolin-4-amine;N-(1-phenylethyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-4-amine

C51H54BBrN12O2 — CID 165015913

IUPAC5-bromo-3-methanimidoylpyridin-2-amine;methane;N-(1-phenylethyl)-6-(1H-pyrazolo[3,4-b]pyridin-5-yl)quinazolin-4-amine;N-(1-phenylethyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-4-amine
SMILESC.CC(Nc1ncnc2ccc(-c3cnc4[nH]ncc4c3)cc12)c1ccccc1.CC(Nc1ncnc2ccc(B3OC(C)(C)C(C)(C)O3)cc12)c1ccccc1.[H]/N=C/c1cc(Br)cnc1N
InChIInChI=1S/C22H26BN3O2.C22H18N6.C6H6BrN3.CH4/c1-15(16-9-7-6-8-10-16)26-20-18-13-17(11-12-19(18)24-14-25-20)23-27-21(2,3)22(4,5)28-23;1-14(15-5-3-2-4-6-15)27-22-19-10-16(7-8-20(19)24-13-25-22)17-9-18-12-26-28-21(18)23-11-17;7-5-1-4(2-8)6(9)10-3-5;/h6-15H,1-5H3,(H,24,25,26);2-14H,1H3,(H,23,26,28)(H,24,25,27);1-3,8H,(H2,9,10);1H4/b;;8-2+;
InChIKeyKKJUTIDXSMWKGW-FGEIKCNLSA-N
MW957.79 g/mol
LogP10.90
Rot. Bonds9

About 5-bromo-3-methanimidoylpyridin-2-amine;methane;N-(1-phenylethyl)-6-(1H-pyrazolo[3,4-b]pyridin-5-yl)quinazolin-4-amine;N-(1-phenylethyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-4-amine

5-bromo-3-methanimidoylpyridin-2-amine;methane;N-(1-phenylethyl)-6-(1H-pyrazolo[3,4-b]pyridin-5-yl)quinazolin-4-amine;N-(1-phenylethyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-4-amine (PubChem CID 165015913) has the molecular formula C51H54BBrN12O2 and a molecular weight of 957.79 g/mol. Its IUPAC name is 5-bromo-3-methanimidoylpyridin-2-amine;methane;N-(1-phenylethyl)-6-(1H-pyrazolo[3,4-b]pyridin-5-yl)quinazolin-4-amine;N-(1-phenylethyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-4-amine.

Molecular Properties

Compound Name5-bromo-3-methanimidoylpyridin-2-amine;methane;N-(1-phenylethyl)-6-(1H-pyrazolo[3,4-b]pyridin-5-yl)quinazolin-4-amine;N-(1-phenylethyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-4-amine
PubChem CID165015913
Molecular FormulaC51H54BBrN12O2
Molecular Weight957.79 g/mol
Exact Mass956.38
IUPAC Name5-bromo-3-methanimidoylpyridin-2-amine;methane;N-(1-phenylethyl)-6-(1H-pyrazolo[3,4-b]pyridin-5-yl)quinazolin-4-amine;N-(1-phenylethyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-4-amine
SMILESC.CC(Nc1ncnc2ccc(-c3cnc4[nH]ncc4c3)cc12)c1ccccc1.CC(Nc1ncnc2ccc(B3OC(C)(C)C(C)(C)O3)cc12)c1ccccc1.[H]/N=C/c1cc(Br)cnc1N
InChIInChI=1S/C22H26BN3O2.C22H18N6.C6H6BrN3.CH4/c1-15(16-9-7-6-8-10-16)26-20-18-13-17(11-12-19(18)24-14-25-20)23-27-21(2,3)22(4,5)28-23;1-14(15-5-3-2-4-6-15)27-22-19-10-16(7-8-20(19)24-13-25-22)17-9-18-12-26-28-21(18)23-11-17;7-5-1-4(2-8)6(9)10-3-5;/h6-15H,1-5H3,(H,24,25,26);2-14H,1H3,(H,23,26,28)(H,24,25,27);1-3,8H,(H2,9,10);1H4/b;;8-2+;
InChIKeyKKJUTIDXSMWKGW-FGEIKCNLSA-N
XLogP10.90
TPSA198.41 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500957.79
LogP ≤ 510.90
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 5-bromo-3-methanimidoylpyridin-2-amine;methane;N-(1-phenylethyl)-6-(1H-pyrazolo[3,4-b]pyridin-5-yl)quinazolin-4-amine;N-(1-phenylethyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-4-amine with MolForge

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Related Compounds

(3R)-1-[[(1R)-1-(2,4-difluorophenyl)ethyl]-[6-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)quinazolin-2-yl]amino]-3-phenyl-3-[[6-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)quinazolin-2-yl]amino]propan-1-ol
CID 138719348
4-[[7-amino-6-bromo-3-(6-methylquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]methylamino]-N,N-dimethylpiperidine-1-carboxamide
CID 68072434
6-Bromo-3-(6-methylquinolin-3-yl)-5-[(piperidin-4-ylamino)methyl]pyrazolo[1,5-a]pyrimidin-7-amine
CID 68072446
4-[[7-amino-6-bromo-3-(6-methylquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]methylamino]-N-ethylpiperidine-1-carboxamide
CID 68072452
4-[[7-amino-6-bromo-3-(6-methylquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]methylamino]-N-methylpiperidine-1-carboxamide
CID 68072454
6-Bromo-3-(6-methylquinolin-3-yl)-5-[(pyridin-2-ylamino)methyl]pyrazolo[1,5-a]pyrimidin-7-amine
CID 68072507
6-Bromo-3-(6-methylquinolin-3-yl)-5-[(pyridin-4-ylamino)methyl]pyrazolo[1,5-a]pyrimidin-7-amine
CID 68072509
N-[1-[7-amino-6-bromo-3-(6-methylquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]ethyl]-1H-1,2,4-triazole-5-carboxamide
CID 68072548
4-[1-[1-[(6-bromo-3-pyridinyl)methyl]piperidin-4-yl]-6-(1H-indol-5-yl)pyrazolo[5,4-d]pyrimidin-4-yl]morpholine
CID 87761180
N-[(1S)-1-(8-methyl-2-pyridin-3-ylquinolin-3-yl)ethyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine
CID 89431847
4-N,4-N-dimethyl-1-N-[6-(1H-pyrazolo[3,4-b]pyridin-5-yl)quinazolin-4-yl]cyclohexane-1,4-diamine
CID 130446806
N-[(1R)-1-phenylethyl]-6-(1H-pyrazolo[3,4-b]pyridin-4-yl)quinazolin-2-amine
CID 135281179

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-methanimidoylpyridin-2-amine;methane;N-(1-phenylethyl)-6-(1H-pyrazolo[3,4-b]pyridin-5-yl)quinazolin-4-amine;N-(1-phenylethyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-4-amine?
The IUPAC name of 5-bromo-3-methanimidoylpyridin-2-amine;methane;N-(1-phenylethyl)-6-(1H-pyrazolo[3,4-b]pyridin-5-yl)quinazolin-4-amine;N-(1-phenylethyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-4-amine (CID 165015913) is 5-bromo-3-methanimidoylpyridin-2-amine;methane;N-(1-phenylethyl)-6-(1H-pyrazolo[3,4-b]pyridin-5-yl)quinazolin-4-amine;N-(1-phenylethyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-4-amine.
What is the SMILES notation for 5-bromo-3-methanimidoylpyridin-2-amine;methane;N-(1-phenylethyl)-6-(1H-pyrazolo[3,4-b]pyridin-5-yl)quinazolin-4-amine;N-(1-phenylethyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-4-amine?
The canonical SMILES for 5-bromo-3-methanimidoylpyridin-2-amine;methane;N-(1-phenylethyl)-6-(1H-pyrazolo[3,4-b]pyridin-5-yl)quinazolin-4-amine;N-(1-phenylethyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-4-amine is C.CC(Nc1ncnc2ccc(-c3cnc4[nH]ncc4c3)cc12)c1ccccc1.CC(Nc1ncnc2ccc(B3OC(C)(C)C(C)(C)O3)cc12)c1ccccc1.[H]/N=C/c1cc(Br)cnc1N.
What is the InChIKey of 5-bromo-3-methanimidoylpyridin-2-amine;methane;N-(1-phenylethyl)-6-(1H-pyrazolo[3,4-b]pyridin-5-yl)quinazolin-4-amine;N-(1-phenylethyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-4-amine?
The InChIKey is KKJUTIDXSMWKGW-FGEIKCNLSA-N. The full InChI is InChI=1S/C22H26BN3O2.C22H18N6.C6H6BrN3.CH4/c1-15(16-9-7-6-8-10-16)26-20-18-13-17(11-12-19(18)24-14-25-20)23-27-21(2,3)22(4,5)28-23;1-14(15-5-3-2-4-6-15)27-22-19-10-16(7-8-20(19)24-13-25-22)17-9-18-12-26-28-21(18)23-11-17;7-5-1-4(2-8)6(9)10-3-5;/h6-15H,1-5H3,(H,24,25,26);2-14H,1H3,(H,23,26,28)(H,24,25,27);1-3,8H,(H2,9,10);1H4/b;;8-2+;.
What are the key properties of 5-bromo-3-methanimidoylpyridin-2-amine;methane;N-(1-phenylethyl)-6-(1H-pyrazolo[3,4-b]pyridin-5-yl)quinazolin-4-amine;N-(1-phenylethyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-4-amine?
5-bromo-3-methanimidoylpyridin-2-amine;methane;N-(1-phenylethyl)-6-(1H-pyrazolo[3,4-b]pyridin-5-yl)quinazolin-4-amine;N-(1-phenylethyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-4-amine has a molecular weight of 957.79 g/mol, XLogP of 10.90, 9 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-methanimidoylpyridin-2-amine;methane;N-(1-phenylethyl)-6-(1H-pyrazolo[3,4-b]pyridin-5-yl)quinazolin-4-amine;N-(1-phenylethyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-4-amine is sourced from PubChem (CID 165015913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).