N-[3-[(5-amino-6-chloropyrimidin-4-yl)amino]-4-methylphenyl]-3-fluoro-5-morpholin-4-ylbenzamide

C22H22ClFN6O2 — CID 86759591

IUPACN-[3-[(5-amino-6-chloropyrimidin-4-yl)amino]-4-methylphenyl]-3-fluoro-5-morpholin-4-ylbenzamide
SMILESCc1ccc(NC(=O)c2cc(F)cc(N3CCOCC3)c2)cc1Nc1ncnc(Cl)c1N
InChIInChI=1S/C22H22ClFN6O2/c1-13-2-3-16(11-18(13)29-21-19(25)20(23)26-12-27-21)28-22(31)14-8-15(24)10-17(9-14)30-4-6-32-7-5-30/h2-3,8-12H,4-7,25H2,1H3,(H,28,31)(H,26,27,29)
InChIKeyBKNAARUBUWWNFW-UHFFFAOYSA-N
MW456.91 g/mol
LogP3.99
Rot. Bonds5

About N-[3-[(5-amino-6-chloropyrimidin-4-yl)amino]-4-methylphenyl]-3-fluoro-5-morpholin-4-ylbenzamide

N-[3-[(5-amino-6-chloropyrimidin-4-yl)amino]-4-methylphenyl]-3-fluoro-5-morpholin-4-ylbenzamide (PubChem CID 86759591) has the molecular formula C22H22ClFN6O2 and a molecular weight of 456.91 g/mol. Its IUPAC name is N-[3-[(5-amino-6-chloropyrimidin-4-yl)amino]-4-methylphenyl]-3-fluoro-5-morpholin-4-ylbenzamide.

Molecular Properties

Compound NameN-[3-[(5-amino-6-chloropyrimidin-4-yl)amino]-4-methylphenyl]-3-fluoro-5-morpholin-4-ylbenzamide
PubChem CID86759591
Molecular FormulaC22H22ClFN6O2
Molecular Weight456.91 g/mol
Exact Mass456.15
IUPAC NameN-[3-[(5-amino-6-chloropyrimidin-4-yl)amino]-4-methylphenyl]-3-fluoro-5-morpholin-4-ylbenzamide
SMILESCc1ccc(NC(=O)c2cc(F)cc(N3CCOCC3)c2)cc1Nc1ncnc(Cl)c1N
InChIInChI=1S/C22H22ClFN6O2/c1-13-2-3-16(11-18(13)29-21-19(25)20(23)26-12-27-21)28-22(31)14-8-15(24)10-17(9-14)30-4-6-32-7-5-30/h2-3,8-12H,4-7,25H2,1H3,(H,28,31)(H,26,27,29)
InChIKeyBKNAARUBUWWNFW-UHFFFAOYSA-N
XLogP3.99
TPSA105.40 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.91
LogP ≤ 53.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

3-fluoro-N-[4-methyl-3-[(2-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]-5-morpholin-4-ylbenzamide
CID 22594080
3-fluoro-N-[4-methyl-3-[[5-methyl-6-(morpholine-4-carbonyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]phenyl]-5-morpholin-4-ylbenzamide
CID 58780506
1-[5-[(3-fluoro-5-morpholin-4-ylbenzoyl)amino]-2-methylanilino]-8-methyl-N-(1-phenylethyl)pyrrolo[1,2-a]pyrazine-7-carboxamide
CID 71064884
3-fluoro-N-[4-methyl-3-(oxolan-2-ylmethyl)phenyl]-5-morpholin-4-ylbenzamide
CID 91479903
N-(3,4-dimethylphenyl)-5-morpholin-4-ylpyridine-3-carboxamide
CID 109228634
N-(2-methoxyethyl)-5-methyl-4-[2-methyl-5-[(3-morpholin-4-ylbenzoyl)amino]anilino]pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide
CID 58780576
3-fluoro-N-(1-methyltetrazol-5-yl)-5-morpholin-4-ylbenzamide
CID 154784049
3-fluoro-4-methyl-N-(4-morpholin-4-ylphenyl)benzamide
CID 17467075
N-[3-[1-amino-4-[(3,4-dimethoxyphenyl)methyl-methylamino]-3,4-dioxobut-1-enyl]-4-methylphenyl]-3-fluoro-5-morpholin-4-ylbenzamide
CID 173496733
N-[4-methoxy-3-(trifluoromethyl)phenyl]-4-methyl-3-[(6-morpholin-4-ylpyrido[3,2-d]pyrimidin-4-yl)amino]benzamide
CID 46873217
N-[4-methyl-3-[(3-piperidin-4-ylbenzoyl)amino]phenyl]-3-morpholin-4-yl-5-(trifluoromethyl)benzamide
CID 174382009
N-[6-[cyclohexyl(methyl)amino]-3-pyridinyl]-5-[(3-fluoro-5-morpholin-4-ylbenzoyl)amino]-2-methylpyridine-3-carboxamide
CID 16665377

Frequently Asked Questions

What is the IUPAC name of N-[3-[(5-amino-6-chloropyrimidin-4-yl)amino]-4-methylphenyl]-3-fluoro-5-morpholin-4-ylbenzamide?
The IUPAC name of N-[3-[(5-amino-6-chloropyrimidin-4-yl)amino]-4-methylphenyl]-3-fluoro-5-morpholin-4-ylbenzamide (CID 86759591) is N-[3-[(5-amino-6-chloropyrimidin-4-yl)amino]-4-methylphenyl]-3-fluoro-5-morpholin-4-ylbenzamide.
What is the SMILES notation for N-[3-[(5-amino-6-chloropyrimidin-4-yl)amino]-4-methylphenyl]-3-fluoro-5-morpholin-4-ylbenzamide?
The canonical SMILES for N-[3-[(5-amino-6-chloropyrimidin-4-yl)amino]-4-methylphenyl]-3-fluoro-5-morpholin-4-ylbenzamide is Cc1ccc(NC(=O)c2cc(F)cc(N3CCOCC3)c2)cc1Nc1ncnc(Cl)c1N.
What is the InChIKey of N-[3-[(5-amino-6-chloropyrimidin-4-yl)amino]-4-methylphenyl]-3-fluoro-5-morpholin-4-ylbenzamide?
The InChIKey is BKNAARUBUWWNFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClFN6O2/c1-13-2-3-16(11-18(13)29-21-19(25)20(23)26-12-27-21)28-22(31)14-8-15(24)10-17(9-14)30-4-6-32-7-5-30/h2-3,8-12H,4-7,25H2,1H3,(H,28,31)(H,26,27,29).
What are the key properties of N-[3-[(5-amino-6-chloropyrimidin-4-yl)amino]-4-methylphenyl]-3-fluoro-5-morpholin-4-ylbenzamide?
N-[3-[(5-amino-6-chloropyrimidin-4-yl)amino]-4-methylphenyl]-3-fluoro-5-morpholin-4-ylbenzamide has a molecular weight of 456.91 g/mol, XLogP of 3.99, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(5-amino-6-chloropyrimidin-4-yl)amino]-4-methylphenyl]-3-fluoro-5-morpholin-4-ylbenzamide is sourced from PubChem (CID 86759591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).