N-[3-[[5-fluoro-4-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-2-yl]amino]phenyl]morpholine-4-carboxamide

C20H27FN6O3 — CID 46937770

IUPACN-[3-[[5-fluoro-4-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-2-yl]amino]phenyl]morpholine-4-carboxamide
SMILESCC(C)[C@@H](CO)Nc1nc(Nc2cccc(NC(=O)N3CCOCC3)c2)ncc1F
InChIInChI=1S/C20H27FN6O3/c1-13(2)17(12-28)25-18-16(21)11-22-19(26-18)23-14-4-3-5-15(10-14)24-20(29)27-6-8-30-9-7-27/h3-5,10-11,13,17,28H,6-9,12H2,1-2H3,(H,24,29)(H2,22,23,25,26)/t17-/m1/s1
InChIKeyZHTDPXUZVPRXQU-QGZVFWFLSA-N
MW418.47 g/mol
LogP2.65
Rot. Bonds7

About N-[3-[[5-fluoro-4-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-2-yl]amino]phenyl]morpholine-4-carboxamide

N-[3-[[5-fluoro-4-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-2-yl]amino]phenyl]morpholine-4-carboxamide (PubChem CID 46937770) has the molecular formula C20H27FN6O3 and a molecular weight of 418.47 g/mol. Its IUPAC name is N-[3-[[5-fluoro-4-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-2-yl]amino]phenyl]morpholine-4-carboxamide.

Molecular Properties

Compound NameN-[3-[[5-fluoro-4-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-2-yl]amino]phenyl]morpholine-4-carboxamide
PubChem CID46937770
Molecular FormulaC20H27FN6O3
Molecular Weight418.47 g/mol
Exact Mass418.21
IUPAC NameN-[3-[[5-fluoro-4-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-2-yl]amino]phenyl]morpholine-4-carboxamide
SMILESCC(C)[C@@H](CO)Nc1nc(Nc2cccc(NC(=O)N3CCOCC3)c2)ncc1F
InChIInChI=1S/C20H27FN6O3/c1-13(2)17(12-28)25-18-16(21)11-22-19(26-18)23-14-4-3-5-15(10-14)24-20(29)27-6-8-30-9-7-27/h3-5,10-11,13,17,28H,6-9,12H2,1-2H3,(H,24,29)(H2,22,23,25,26)/t17-/m1/s1
InChIKeyZHTDPXUZVPRXQU-QGZVFWFLSA-N
XLogP2.65
TPSA111.64 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.47
LogP ≤ 52.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze N-[3-[[5-fluoro-4-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-2-yl]amino]phenyl]morpholine-4-carboxamide with MolForge

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Related Compounds

[3-[[5-fluoro-4-(3-hydroxyanilino)pyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone
CID 22060666
N-[3-(morpholine-4-carbonylamino)phenyl]morpholine-4-carboxamide
CID 171576986
3-[[5-bromo-4-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-2-yl]amino]benzoic acid
CID 58891337
1-tert-butyl-3-[3-[[5-fluoro-4-[[(2S)-1-hydroxybutan-2-yl]amino]pyrimidin-2-yl]amino]phenyl]urea
CID 158598727
N-[3-[[5-fluoro-4-[[(2S)-1-hydroxybutan-2-yl]amino]pyrimidin-2-yl]amino]phenyl]-2,2-dimethylbutanamide
CID 46911236
N-(3-acetamidophenyl)morpholine-4-carboxamide
CID 3707113
2-[3-[[5-fluoro-4-(4-morpholin-4-ylanilino)pyrimidin-2-yl]amino]phenoxy]-N-methylacetamide
CID 118729110
3-[[5-fluoro-4-[4-(2-morpholin-4-yl-2-oxoethoxy)anilino]pyrimidin-2-yl]amino]benzenesulfonamide
CID 68874854
2-[3-[[5-fluoro-4-[3-(2-hydroxyethylamino)anilino]pyrimidin-2-yl]amino]anilino]-1-(4-methylpiperazin-1-yl)ethanone
CID 15603966
N-[3-[[5-methylsulfanyl-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 73438269
2-[[5-fluoro-2-(propylamino)pyrimidin-4-yl]amino]-3-methylbutan-1-ol
CID 80849132
6-[(4-anilino-5-fluoropyrimidin-2-yl)amino]-N-(2-morpholin-4-ylethyl)indole-1-carboxamide;ethane
CID 91341311

Frequently Asked Questions

What is the IUPAC name of N-[3-[[5-fluoro-4-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-2-yl]amino]phenyl]morpholine-4-carboxamide?
The IUPAC name of N-[3-[[5-fluoro-4-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-2-yl]amino]phenyl]morpholine-4-carboxamide (CID 46937770) is N-[3-[[5-fluoro-4-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-2-yl]amino]phenyl]morpholine-4-carboxamide.
What is the SMILES notation for N-[3-[[5-fluoro-4-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-2-yl]amino]phenyl]morpholine-4-carboxamide?
The canonical SMILES for N-[3-[[5-fluoro-4-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-2-yl]amino]phenyl]morpholine-4-carboxamide is CC(C)[C@@H](CO)Nc1nc(Nc2cccc(NC(=O)N3CCOCC3)c2)ncc1F.
What is the InChIKey of N-[3-[[5-fluoro-4-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-2-yl]amino]phenyl]morpholine-4-carboxamide?
The InChIKey is ZHTDPXUZVPRXQU-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H27FN6O3/c1-13(2)17(12-28)25-18-16(21)11-22-19(26-18)23-14-4-3-5-15(10-14)24-20(29)27-6-8-30-9-7-27/h3-5,10-11,13,17,28H,6-9,12H2,1-2H3,(H,24,29)(H2,22,23,25,26)/t17-/m1/s1.
What are the key properties of N-[3-[[5-fluoro-4-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-2-yl]amino]phenyl]morpholine-4-carboxamide?
N-[3-[[5-fluoro-4-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-2-yl]amino]phenyl]morpholine-4-carboxamide has a molecular weight of 418.47 g/mol, XLogP of 2.65, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[5-fluoro-4-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-2-yl]amino]phenyl]morpholine-4-carboxamide is sourced from PubChem (CID 46937770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).