2-bromo-5-fluoropyridine;2-bromo-5-phenoxypyridine;tert-butyl N-[3-[[5-amino-6-(dibenzylamino)pyrimidin-4-yl]amino]phenyl]-N-methylcarbamate;tert-butyl N-[3-[6-(dibenzylamino)-8-oxo-7-(5-phenoxy-2-pyridinyl)purin-9-yl]phenyl]-N-methylcarbamate;tert-butyl N-[3-[[6-(dibenzylamino)-5-[(5-phenoxy-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]-N-methylcarbamate;methane;phenol

C136H135Br2FN22O11 — CID 157316433

IUPAC2-bromo-5-fluoropyridine;2-bromo-5-phenoxypyridine;tert-butyl N-[3-[[5-amino-6-(dibenzylamino)pyrimidin-4-yl]amino]phenyl]-N-methylcarbamate;tert-butyl N-[3-[6-(dibenzylamino)-8-oxo-7-(5-phenoxy-2-pyridinyl)purin-9-yl]phenyl]-N-methylcarbamate;tert-butyl N-[3-[[6-(dibenzylamino)-5-[(5-phenoxy-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]-N-methylcarbamate;methane;phenol
SMILESBrc1ccc(Oc2ccccc2)cn1.C.CN(C(=O)OC(C)(C)C)c1cccc(-n2c(=O)n(-c3ccc(Oc4ccccc4)cn3)c3c(N(Cc4ccccc4)Cc4ccccc4)ncnc32)c1.CN(C(=O)OC(C)(C)C)c1cccc(Nc2ncnc(N(Cc3ccccc3)Cc3ccccc3)c2N)c1.CN(C(=O)OC(C)(C)C)c1cccc(Nc2ncnc(N(Cc3ccccc3)Cc3ccccc3)c2Nc2ccc(Oc3ccccc3)cn2)c1.Fc1ccc(Br)nc1.Oc1ccccc1
InChIInChI=1S/C42H39N7O4.C41H41N7O3.C30H34N6O2.C11H8BrNO.C6H6O.C5H3BrFN.CH4/c1-42(2,3)53-41(51)46(4)32-19-14-20-33(25-32)48-39-37(49(40(48)50)36-24-23-35(26-43-36)52-34-21-12-7-13-22-34)38(44-29-45-39)47(27-30-15-8-5-9-16-30)28-31-17-10-6-11-18-31;1-41(2,3)51-40(49)47(4)33-20-14-19-32(25-33)45-38-37(46-36-24-23-35(26-42-36)50-34-21-12-7-13-22-34)39(44-29-43-38)48(27-30-15-8-5-9-16-30)28-31-17-10-6-11-18-31;1-30(2,3)38-29(37)35(4)25-17-11-16-24(18-25)34-27-26(31)28(33-21-32-27)36(19-22-12-7-5-8-13-22)20-23-14-9-6-10-15-23;12-11-7-6-10(8-13-11)14-9-4-2-1-3-5-9;7-6-4-2-1-3-5-6;6-5-2-1-4(7)3-8-5;/h5-26,29H,27-28H2,1-4H3;5-26,29H,27-28H2,1-4H3,(H,42,46)(H,43,44,45);5-18,21H,19-20,31H2,1-4H3,(H,32,33,34);1-8H;1-5,7H;1-3H;1H4
InChIKeyBDQLWWVJOBCGFF-UHFFFAOYSA-N
MW2432.52 g/mol
LogP32.09
Rot. Bonds32

About 2-bromo-5-fluoropyridine;2-bromo-5-phenoxypyridine;tert-butyl N-[3-[[5-amino-6-(dibenzylamino)pyrimidin-4-yl]amino]phenyl]-N-methylcarbamate;tert-butyl N-[3-[6-(dibenzylamino)-8-oxo-7-(5-phenoxy-2-pyridinyl)purin-9-yl]phenyl]-N-methylcarbamate;tert-butyl N-[3-[[6-(dibenzylamino)-5-[(5-phenoxy-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]-N-methylcarbamate;methane;phenol

2-bromo-5-fluoropyridine;2-bromo-5-phenoxypyridine;tert-butyl N-[3-[[5-amino-6-(dibenzylamino)pyrimidin-4-yl]amino]phenyl]-N-methylcarbamate;tert-butyl N-[3-[6-(dibenzylamino)-8-oxo-7-(5-phenoxy-2-pyridinyl)purin-9-yl]phenyl]-N-methylcarbamate;tert-butyl N-[3-[[6-(dibenzylamino)-5-[(5-phenoxy-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]-N-methylcarbamate;methane;phenol (PubChem CID 157316433) has the molecular formula C136H135Br2FN22O11 and a molecular weight of 2432.52 g/mol. Its IUPAC name is 2-bromo-5-fluoropyridine;2-bromo-5-phenoxypyridine;tert-butyl N-[3-[[5-amino-6-(dibenzylamino)pyrimidin-4-yl]amino]phenyl]-N-methylcarbamate;tert-butyl N-[3-[6-(dibenzylamino)-8-oxo-7-(5-phenoxy-2-pyridinyl)purin-9-yl]phenyl]-N-methylcarbamate;tert-butyl N-[3-[[6-(dibenzylamino)-5-[(5-phenoxy-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]-N-methylcarbamate;methane;phenol.

Molecular Properties

Compound Name2-bromo-5-fluoropyridine;2-bromo-5-phenoxypyridine;tert-butyl N-[3-[[5-amino-6-(dibenzylamino)pyrimidin-4-yl]amino]phenyl]-N-methylcarbamate;tert-butyl N-[3-[6-(dibenzylamino)-8-oxo-7-(5-phenoxy-2-pyridinyl)purin-9-yl]phenyl]-N-methylcarbamate;tert-butyl N-[3-[[6-(dibenzylamino)-5-[(5-phenoxy-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]-N-methylcarbamate;methane;phenol
PubChem CID157316433
Molecular FormulaC136H135Br2FN22O11
Molecular Weight2432.52 g/mol
Exact Mass2428.90
IUPAC Name2-bromo-5-fluoropyridine;2-bromo-5-phenoxypyridine;tert-butyl N-[3-[[5-amino-6-(dibenzylamino)pyrimidin-4-yl]amino]phenyl]-N-methylcarbamate;tert-butyl N-[3-[6-(dibenzylamino)-8-oxo-7-(5-phenoxy-2-pyridinyl)purin-9-yl]phenyl]-N-methylcarbamate;tert-butyl N-[3-[[6-(dibenzylamino)-5-[(5-phenoxy-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]-N-methylcarbamate;methane;phenol
SMILESBrc1ccc(Oc2ccccc2)cn1.C.CN(C(=O)OC(C)(C)C)c1cccc(-n2c(=O)n(-c3ccc(Oc4ccccc4)cn3)c3c(N(Cc4ccccc4)Cc4ccccc4)ncnc32)c1.CN(C(=O)OC(C)(C)C)c1cccc(Nc2ncnc(N(Cc3ccccc3)Cc3ccccc3)c2N)c1.CN(C(=O)OC(C)(C)C)c1cccc(Nc2ncnc(N(Cc3ccccc3)Cc3ccccc3)c2Nc2ccc(Oc3ccccc3)cn2)c1.Fc1ccc(Br)nc1.Oc1ccccc1
InChIInChI=1S/C42H39N7O4.C41H41N7O3.C30H34N6O2.C11H8BrNO.C6H6O.C5H3BrFN.CH4/c1-42(2,3)53-41(51)46(4)32-19-14-20-33(25-32)48-39-37(49(40(48)50)36-24-23-35(26-43-36)52-34-21-12-7-13-22-34)38(44-29-45-39)47(27-30-15-8-5-9-16-30)28-31-17-10-6-11-18-31;1-41(2,3)51-40(49)47(4)33-20-14-19-32(25-33)45-38-37(46-36-24-23-35(26-42-36)50-34-21-12-7-13-22-34)39(44-29-43-38)48(27-30-15-8-5-9-16-30)28-31-17-10-6-11-18-31;1-30(2,3)38-29(37)35(4)25-17-11-16-24(18-25)34-27-26(31)28(33-21-32-27)36(19-22-12-7-5-8-13-22)20-23-14-9-6-10-15-23;12-11-7-6-10(8-13-11)14-9-4-2-1-3-5-9;7-6-4-2-1-3-5-6;6-5-2-1-4(7)3-8-5;/h5-26,29H,27-28H2,1-4H3;5-26,29H,27-28H2,1-4H3,(H,42,46)(H,43,44,45);5-18,21H,19-20,31H2,1-4H3,(H,32,33,34);1-8H;1-5,7H;1-3H;1H4
InChIKeyBDQLWWVJOBCGFF-UHFFFAOYSA-N
XLogP32.09
TPSA364.20 Ų
H-Bond Donors5
H-Bond Acceptors30
Rotatable Bonds32
Heavy Atoms172
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002432.52
LogP ≤ 532.09
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 2-bromo-5-fluoropyridine;2-bromo-5-phenoxypyridine;tert-butyl N-[3-[[5-amino-6-(dibenzylamino)pyrimidin-4-yl]amino]phenyl]-N-methylcarbamate;tert-butyl N-[3-[6-(dibenzylamino)-8-oxo-7-(5-phenoxy-2-pyridinyl)purin-9-yl]phenyl]-N-methylcarbamate;tert-butyl N-[3-[[6-(dibenzylamino)-5-[(5-phenoxy-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]-N-methylcarbamate;methane;phenol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-fluoropyridine;2-bromo-5-phenoxypyridine;tert-butyl N-[3-[[5-amino-6-(dibenzylamino)pyrimidin-4-yl]amino]phenyl]-N-methylcarbamate;tert-butyl N-[3-[6-(dibenzylamino)-8-oxo-7-(5-phenoxy-2-pyridinyl)purin-9-yl]phenyl]-N-methylcarbamate;tert-butyl N-[3-[[6-(dibenzylamino)-5-[(5-phenoxy-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]-N-methylcarbamate;methane;phenol?
The IUPAC name of 2-bromo-5-fluoropyridine;2-bromo-5-phenoxypyridine;tert-butyl N-[3-[[5-amino-6-(dibenzylamino)pyrimidin-4-yl]amino]phenyl]-N-methylcarbamate;tert-butyl N-[3-[6-(dibenzylamino)-8-oxo-7-(5-phenoxy-2-pyridinyl)purin-9-yl]phenyl]-N-methylcarbamate;tert-butyl N-[3-[[6-(dibenzylamino)-5-[(5-phenoxy-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]-N-methylcarbamate;methane;phenol (CID 157316433) is 2-bromo-5-fluoropyridine;2-bromo-5-phenoxypyridine;tert-butyl N-[3-[[5-amino-6-(dibenzylamino)pyrimidin-4-yl]amino]phenyl]-N-methylcarbamate;tert-butyl N-[3-[6-(dibenzylamino)-8-oxo-7-(5-phenoxy-2-pyridinyl)purin-9-yl]phenyl]-N-methylcarbamate;tert-butyl N-[3-[[6-(dibenzylamino)-5-[(5-phenoxy-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]-N-methylcarbamate;methane;phenol.
What is the SMILES notation for 2-bromo-5-fluoropyridine;2-bromo-5-phenoxypyridine;tert-butyl N-[3-[[5-amino-6-(dibenzylamino)pyrimidin-4-yl]amino]phenyl]-N-methylcarbamate;tert-butyl N-[3-[6-(dibenzylamino)-8-oxo-7-(5-phenoxy-2-pyridinyl)purin-9-yl]phenyl]-N-methylcarbamate;tert-butyl N-[3-[[6-(dibenzylamino)-5-[(5-phenoxy-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]-N-methylcarbamate;methane;phenol?
The canonical SMILES for 2-bromo-5-fluoropyridine;2-bromo-5-phenoxypyridine;tert-butyl N-[3-[[5-amino-6-(dibenzylamino)pyrimidin-4-yl]amino]phenyl]-N-methylcarbamate;tert-butyl N-[3-[6-(dibenzylamino)-8-oxo-7-(5-phenoxy-2-pyridinyl)purin-9-yl]phenyl]-N-methylcarbamate;tert-butyl N-[3-[[6-(dibenzylamino)-5-[(5-phenoxy-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]-N-methylcarbamate;methane;phenol is Brc1ccc(Oc2ccccc2)cn1.C.CN(C(=O)OC(C)(C)C)c1cccc(-n2c(=O)n(-c3ccc(Oc4ccccc4)cn3)c3c(N(Cc4ccccc4)Cc4ccccc4)ncnc32)c1.CN(C(=O)OC(C)(C)C)c1cccc(Nc2ncnc(N(Cc3ccccc3)Cc3ccccc3)c2N)c1.CN(C(=O)OC(C)(C)C)c1cccc(Nc2ncnc(N(Cc3ccccc3)Cc3ccccc3)c2Nc2ccc(Oc3ccccc3)cn2)c1.Fc1ccc(Br)nc1.Oc1ccccc1.
What is the InChIKey of 2-bromo-5-fluoropyridine;2-bromo-5-phenoxypyridine;tert-butyl N-[3-[[5-amino-6-(dibenzylamino)pyrimidin-4-yl]amino]phenyl]-N-methylcarbamate;tert-butyl N-[3-[6-(dibenzylamino)-8-oxo-7-(5-phenoxy-2-pyridinyl)purin-9-yl]phenyl]-N-methylcarbamate;tert-butyl N-[3-[[6-(dibenzylamino)-5-[(5-phenoxy-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]-N-methylcarbamate;methane;phenol?
The InChIKey is BDQLWWVJOBCGFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H39N7O4.C41H41N7O3.C30H34N6O2.C11H8BrNO.C6H6O.C5H3BrFN.CH4/c1-42(2,3)53-41(51)46(4)32-19-14-20-33(25-32)48-39-37(49(40(48)50)36-24-23-35(26-43-36)52-34-21-12-7-13-22-34)38(44-29-45-39)47(27-30-15-8-5-9-16-30)28-31-17-10-6-11-18-31;1-41(2,3)51-40(49)47(4)33-20-14-19-32(25-33)45-38-37(46-36-24-23-35(26-42-36)50-34-21-12-7-13-22-34)39(44-29-43-38)48(27-30-15-8-5-9-16-30)28-31-17-10-6-11-18-31;1-30(2,3)38-29(37)35(4)25-17-11-16-24(18-25)34-27-26(31)28(33-21-32-27)36(19-22-12-7-5-8-13-22)20-23-14-9-6-10-15-23;12-11-7-6-10(8-13-11)14-9-4-2-1-3-5-9;7-6-4-2-1-3-5-6;6-5-2-1-4(7)3-8-5;/h5-26,29H,27-28H2,1-4H3;5-26,29H,27-28H2,1-4H3,(H,42,46)(H,43,44,45);5-18,21H,19-20,31H2,1-4H3,(H,32,33,34);1-8H;1-5,7H;1-3H;1H4.
What are the key properties of 2-bromo-5-fluoropyridine;2-bromo-5-phenoxypyridine;tert-butyl N-[3-[[5-amino-6-(dibenzylamino)pyrimidin-4-yl]amino]phenyl]-N-methylcarbamate;tert-butyl N-[3-[6-(dibenzylamino)-8-oxo-7-(5-phenoxy-2-pyridinyl)purin-9-yl]phenyl]-N-methylcarbamate;tert-butyl N-[3-[[6-(dibenzylamino)-5-[(5-phenoxy-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]-N-methylcarbamate;methane;phenol?
2-bromo-5-fluoropyridine;2-bromo-5-phenoxypyridine;tert-butyl N-[3-[[5-amino-6-(dibenzylamino)pyrimidin-4-yl]amino]phenyl]-N-methylcarbamate;tert-butyl N-[3-[6-(dibenzylamino)-8-oxo-7-(5-phenoxy-2-pyridinyl)purin-9-yl]phenyl]-N-methylcarbamate;tert-butyl N-[3-[[6-(dibenzylamino)-5-[(5-phenoxy-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]-N-methylcarbamate;methane;phenol has a molecular weight of 2432.52 g/mol, XLogP of 32.09, 32 rotatable bonds, 5 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-fluoropyridine;2-bromo-5-phenoxypyridine;tert-butyl N-[3-[[5-amino-6-(dibenzylamino)pyrimidin-4-yl]amino]phenyl]-N-methylcarbamate;tert-butyl N-[3-[6-(dibenzylamino)-8-oxo-7-(5-phenoxy-2-pyridinyl)purin-9-yl]phenyl]-N-methylcarbamate;tert-butyl N-[3-[[6-(dibenzylamino)-5-[(5-phenoxy-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]-N-methylcarbamate;methane;phenol is sourced from PubChem (CID 157316433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).