N-[3-[[5-fluoro-4-[[(2S)-1-hydroxybutan-2-yl]amino]pyrimidin-2-yl]amino]phenyl]-2,2-dimethylbutanamide

C20H28FN5O2 — CID 46911236

IUPACN-[3-[[5-fluoro-4-[[(2S)-1-hydroxybutan-2-yl]amino]pyrimidin-2-yl]amino]phenyl]-2,2-dimethylbutanamide
SMILESCC[C@@H](CO)Nc1nc(Nc2cccc(NC(=O)C(C)(C)CC)c2)ncc1F
InChIInChI=1S/C20H28FN5O2/c1-5-13(12-27)23-17-16(21)11-22-19(26-17)25-15-9-7-8-14(10-15)24-18(28)20(3,4)6-2/h7-11,13,27H,5-6,12H2,1-4H3,(H,24,28)(H2,22,23,25,26)/t13-/m0/s1
InChIKeyKKDGKXCMQGFJJS-ZDUSSCGKSA-N
MW389.48 g/mol
LogP3.92
Rot. Bonds9

About N-[3-[[5-fluoro-4-[[(2S)-1-hydroxybutan-2-yl]amino]pyrimidin-2-yl]amino]phenyl]-2,2-dimethylbutanamide

N-[3-[[5-fluoro-4-[[(2S)-1-hydroxybutan-2-yl]amino]pyrimidin-2-yl]amino]phenyl]-2,2-dimethylbutanamide (PubChem CID 46911236) has the molecular formula C20H28FN5O2 and a molecular weight of 389.48 g/mol. Its IUPAC name is N-[3-[[5-fluoro-4-[[(2S)-1-hydroxybutan-2-yl]amino]pyrimidin-2-yl]amino]phenyl]-2,2-dimethylbutanamide.

Molecular Properties

Compound NameN-[3-[[5-fluoro-4-[[(2S)-1-hydroxybutan-2-yl]amino]pyrimidin-2-yl]amino]phenyl]-2,2-dimethylbutanamide
PubChem CID46911236
Molecular FormulaC20H28FN5O2
Molecular Weight389.48 g/mol
Exact Mass389.22
IUPAC NameN-[3-[[5-fluoro-4-[[(2S)-1-hydroxybutan-2-yl]amino]pyrimidin-2-yl]amino]phenyl]-2,2-dimethylbutanamide
SMILESCC[C@@H](CO)Nc1nc(Nc2cccc(NC(=O)C(C)(C)CC)c2)ncc1F
InChIInChI=1S/C20H28FN5O2/c1-5-13(12-27)23-17-16(21)11-22-19(26-17)25-15-9-7-8-14(10-15)24-18(28)20(3,4)6-2/h7-11,13,27H,5-6,12H2,1-4H3,(H,24,28)(H2,22,23,25,26)/t13-/m0/s1
InChIKeyKKDGKXCMQGFJJS-ZDUSSCGKSA-N
XLogP3.92
TPSA99.17 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.48
LogP ≤ 53.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze N-[3-[[5-fluoro-4-[[(2S)-1-hydroxybutan-2-yl]amino]pyrimidin-2-yl]amino]phenyl]-2,2-dimethylbutanamide with MolForge

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Related Compounds

1-tert-butyl-3-[3-[[5-fluoro-4-[[(2S)-1-hydroxybutan-2-yl]amino]pyrimidin-2-yl]amino]phenyl]urea
CID 158598727
tert-butyl N-[3-[[5-fluoro-4-(3-hydroxyanilino)pyrimidin-2-yl]amino]phenyl]carbamate
CID 155926735
N-[3-[[5-fluoro-4-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-2-yl]amino]phenyl]morpholine-4-carboxamide
CID 46937770
N-[3-[[5-fluoro-2-(4-propoxyanilino)pyrimidin-4-yl]amino]phenyl]-2,3-dihydroxypropanamide
CID 118179233
1-ethyl-3-[3-[[4-[[(2S)-1-hydroxybutan-2-yl]amino]pyrimidin-2-yl]amino]phenyl]-1-methylurea
CID 46937827
3-[[5-bromo-4-[[(2R)-1-hydroxybutan-2-yl]amino]pyrimidin-2-yl]amino]-N-[(4-fluorophenyl)methyl]benzenesulfonamide
CID 58891120
4-[[5-bromo-4-[[(2R)-1-hydroxybutan-2-yl]amino]pyrimidin-2-yl]amino]benzenesulfonyl fluoride
CID 58891063
N-[3-[[5-fluoro-2-[3-(trifluoromethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 59174451
2-[3-[[5-fluoro-4-[3-(2-hydroxyethylamino)anilino]pyrimidin-2-yl]amino]anilino]-1-(4-methylpiperazin-1-yl)ethanone
CID 15603966
2,2-dimethyl-N-(3-methylphenyl)butanamide
CID 669985
N-[3-[[5-fluoro-4-(4-fluoroanilino)pyrimidin-2-yl]amino]phenyl]pyrazine-2-carboxamide
CID 127035030
N-[3-[[2-[4-chloro-3-(2-hydroxyethoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 143919301

Frequently Asked Questions

What is the IUPAC name of N-[3-[[5-fluoro-4-[[(2S)-1-hydroxybutan-2-yl]amino]pyrimidin-2-yl]amino]phenyl]-2,2-dimethylbutanamide?
The IUPAC name of N-[3-[[5-fluoro-4-[[(2S)-1-hydroxybutan-2-yl]amino]pyrimidin-2-yl]amino]phenyl]-2,2-dimethylbutanamide (CID 46911236) is N-[3-[[5-fluoro-4-[[(2S)-1-hydroxybutan-2-yl]amino]pyrimidin-2-yl]amino]phenyl]-2,2-dimethylbutanamide.
What is the SMILES notation for N-[3-[[5-fluoro-4-[[(2S)-1-hydroxybutan-2-yl]amino]pyrimidin-2-yl]amino]phenyl]-2,2-dimethylbutanamide?
The canonical SMILES for N-[3-[[5-fluoro-4-[[(2S)-1-hydroxybutan-2-yl]amino]pyrimidin-2-yl]amino]phenyl]-2,2-dimethylbutanamide is CC[C@@H](CO)Nc1nc(Nc2cccc(NC(=O)C(C)(C)CC)c2)ncc1F.
What is the InChIKey of N-[3-[[5-fluoro-4-[[(2S)-1-hydroxybutan-2-yl]amino]pyrimidin-2-yl]amino]phenyl]-2,2-dimethylbutanamide?
The InChIKey is KKDGKXCMQGFJJS-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H28FN5O2/c1-5-13(12-27)23-17-16(21)11-22-19(26-17)25-15-9-7-8-14(10-15)24-18(28)20(3,4)6-2/h7-11,13,27H,5-6,12H2,1-4H3,(H,24,28)(H2,22,23,25,26)/t13-/m0/s1.
What are the key properties of N-[3-[[5-fluoro-4-[[(2S)-1-hydroxybutan-2-yl]amino]pyrimidin-2-yl]amino]phenyl]-2,2-dimethylbutanamide?
N-[3-[[5-fluoro-4-[[(2S)-1-hydroxybutan-2-yl]amino]pyrimidin-2-yl]amino]phenyl]-2,2-dimethylbutanamide has a molecular weight of 389.48 g/mol, XLogP of 3.92, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[5-fluoro-4-[[(2S)-1-hydroxybutan-2-yl]amino]pyrimidin-2-yl]amino]phenyl]-2,2-dimethylbutanamide is sourced from PubChem (CID 46911236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).