boranuide;2-chloro-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]pyridine-4-carboxamide;N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-2-morpholin-4-ylpyridine-4-carboxamide

C48H46BClN13O3- — CID 157412708

IUPACboranuide;2-chloro-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]pyridine-4-carboxamide;N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-2-morpholin-4-ylpyridine-4-carboxamide
SMILESCc1ccc(NC(=O)c2ccnc(Cl)c2)cc1Nc1nccc(-c2cccnc2)n1.Cc1ccc(NC(=O)c2ccnc(N3CCOCC3)c2)cc1Nc1nccc(-c2cccnc2)n1.[BH4-]
InChIInChI=1S/C26H25N7O2.C22H17ClN6O.BH4/c1-18-4-5-21(30-25(34)19-6-9-28-24(15-19)33-11-13-35-14-12-33)16-23(18)32-26-29-10-7-22(31-26)20-3-2-8-27-17-20;1-14-4-5-17(27-21(30)15-6-9-25-20(23)11-15)12-19(14)29-22-26-10-7-18(28-22)16-3-2-8-24-13-16;/h2-10,15-17H,11-14H2,1H3,(H,30,34)(H,29,31,32);2-13H,1H3,(H,27,30)(H,26,28,29);1H4/q;;-1
InChIKeyBOLXMLIKBQPAHR-UHFFFAOYSA-N
MW899.25 g/mol
LogP7.51
Rot. Bonds11

About boranuide;2-chloro-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]pyridine-4-carboxamide;N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-2-morpholin-4-ylpyridine-4-carboxamide

boranuide;2-chloro-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]pyridine-4-carboxamide;N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-2-morpholin-4-ylpyridine-4-carboxamide (PubChem CID 157412708) has the molecular formula C48H46BClN13O3- and a molecular weight of 899.25 g/mol. Its IUPAC name is boranuide;2-chloro-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]pyridine-4-carboxamide;N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-2-morpholin-4-ylpyridine-4-carboxamide.

Molecular Properties

Compound Nameboranuide;2-chloro-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]pyridine-4-carboxamide;N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-2-morpholin-4-ylpyridine-4-carboxamide
PubChem CID157412708
Molecular FormulaC48H46BClN13O3-
Molecular Weight899.25 g/mol
Exact Mass898.36
IUPAC Nameboranuide;2-chloro-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]pyridine-4-carboxamide;N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-2-morpholin-4-ylpyridine-4-carboxamide
SMILESCc1ccc(NC(=O)c2ccnc(Cl)c2)cc1Nc1nccc(-c2cccnc2)n1.Cc1ccc(NC(=O)c2ccnc(N3CCOCC3)c2)cc1Nc1nccc(-c2cccnc2)n1.[BH4-]
InChIInChI=1S/C26H25N7O2.C22H17ClN6O.BH4/c1-18-4-5-21(30-25(34)19-6-9-28-24(15-19)33-11-13-35-14-12-33)16-23(18)32-26-29-10-7-22(31-26)20-3-2-8-27-17-20;1-14-4-5-17(27-21(30)15-6-9-25-20(23)11-15)12-19(14)29-22-26-10-7-18(28-22)16-3-2-8-24-13-16;/h2-10,15-17H,11-14H2,1H3,(H,30,34)(H,29,31,32);2-13H,1H3,(H,27,30)(H,26,28,29);1H4/q;;-1
InChIKeyBOLXMLIKBQPAHR-UHFFFAOYSA-N
XLogP7.51
TPSA197.85 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds11
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500899.25
LogP ≤ 57.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of boranuide;2-chloro-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]pyridine-4-carboxamide;N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-2-morpholin-4-ylpyridine-4-carboxamide?
The IUPAC name of boranuide;2-chloro-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]pyridine-4-carboxamide;N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-2-morpholin-4-ylpyridine-4-carboxamide (CID 157412708) is boranuide;2-chloro-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]pyridine-4-carboxamide;N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-2-morpholin-4-ylpyridine-4-carboxamide.
What is the SMILES notation for boranuide;2-chloro-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]pyridine-4-carboxamide;N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-2-morpholin-4-ylpyridine-4-carboxamide?
The canonical SMILES for boranuide;2-chloro-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]pyridine-4-carboxamide;N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-2-morpholin-4-ylpyridine-4-carboxamide is Cc1ccc(NC(=O)c2ccnc(Cl)c2)cc1Nc1nccc(-c2cccnc2)n1.Cc1ccc(NC(=O)c2ccnc(N3CCOCC3)c2)cc1Nc1nccc(-c2cccnc2)n1.[BH4-].
What is the InChIKey of boranuide;2-chloro-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]pyridine-4-carboxamide;N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-2-morpholin-4-ylpyridine-4-carboxamide?
The InChIKey is BOLXMLIKBQPAHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N7O2.C22H17ClN6O.BH4/c1-18-4-5-21(30-25(34)19-6-9-28-24(15-19)33-11-13-35-14-12-33)16-23(18)32-26-29-10-7-22(31-26)20-3-2-8-27-17-20;1-14-4-5-17(27-21(30)15-6-9-25-20(23)11-15)12-19(14)29-22-26-10-7-18(28-22)16-3-2-8-24-13-16;/h2-10,15-17H,11-14H2,1H3,(H,30,34)(H,29,31,32);2-13H,1H3,(H,27,30)(H,26,28,29);1H4/q;;-1.
What are the key properties of boranuide;2-chloro-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]pyridine-4-carboxamide;N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-2-morpholin-4-ylpyridine-4-carboxamide?
boranuide;2-chloro-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]pyridine-4-carboxamide;N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-2-morpholin-4-ylpyridine-4-carboxamide has a molecular weight of 899.25 g/mol, XLogP of 7.51, 11 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for boranuide;2-chloro-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]pyridine-4-carboxamide;N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-2-morpholin-4-ylpyridine-4-carboxamide is sourced from PubChem (CID 157412708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).