[4-[[4-[3-[(tert-butylamino)-hydroxy-methyl-oxo-λ6-sulfanyl]anilino]-5-methylpyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone

C27H36N6O4S — CID 143453109

IUPAC[4-[[4-[3-[(tert-butylamino)-hydroxy-methyl-oxo-λ6-sulfanyl]anilino]-5-methylpyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone
SMILESCc1cnc(Nc2ccc(C(=O)N3CCOCC3)cc2)nc1Nc1cccc(S(C)(=O)(O)NC(C)(C)C)c1
InChIInChI=1S/C27H36N6O4S/c1-19-18-28-26(30-21-11-9-20(10-12-21)25(34)33-13-15-37-16-14-33)31-24(19)29-22-7-6-8-23(17-22)38(5,35,36)32-27(2,3)4/h6-12,17-18H,13-16H2,1-5H3,(H2,32,35,36)(H2,28,29,30,31)
InChIKeyWAHXOFNSBRXFHG-UHFFFAOYSA-N
MW540.69 g/mol
LogP4.33
Rot. Bonds7

About [4-[[4-[3-[(tert-butylamino)-hydroxy-methyl-oxo-λ6-sulfanyl]anilino]-5-methylpyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone

[4-[[4-[3-[(tert-butylamino)-hydroxy-methyl-oxo-λ6-sulfanyl]anilino]-5-methylpyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone (PubChem CID 143453109) has the molecular formula C27H36N6O4S and a molecular weight of 540.69 g/mol. Its IUPAC name is [4-[[4-[3-[(tert-butylamino)-hydroxy-methyl-oxo-λ6-sulfanyl]anilino]-5-methylpyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[4-[[4-[3-[(tert-butylamino)-hydroxy-methyl-oxo-λ6-sulfanyl]anilino]-5-methylpyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone
PubChem CID143453109
Molecular FormulaC27H36N6O4S
Molecular Weight540.69 g/mol
Exact Mass540.25
IUPAC Name[4-[[4-[3-[(tert-butylamino)-hydroxy-methyl-oxo-λ6-sulfanyl]anilino]-5-methylpyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone
SMILESCc1cnc(Nc2ccc(C(=O)N3CCOCC3)cc2)nc1Nc1cccc(S(C)(=O)(O)NC(C)(C)C)c1
InChIInChI=1S/C27H36N6O4S/c1-19-18-28-26(30-21-11-9-20(10-12-21)25(34)33-13-15-37-16-14-33)31-24(19)29-22-7-6-8-23(17-22)38(5,35,36)32-27(2,3)4/h6-12,17-18H,13-16H2,1-5H3,(H2,32,35,36)(H2,28,29,30,31)
InChIKeyWAHXOFNSBRXFHG-UHFFFAOYSA-N
XLogP4.33
TPSA128.71 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.69
LogP ≤ 54.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze [4-[[4-[3-[(tert-butylamino)-hydroxy-methyl-oxo-λ6-sulfanyl]anilino]-5-methylpyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone with MolForge

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Launch Full Analysis

Related Compounds

3-[[5-methyl-2-[4-(morpholine-4-carbonyl)anilino]pyrimidin-4-yl]amino]-N-propan-2-ylbenzenesulfonamide
CID 91343787
N-tert-butyl-3-[[5-methyl-2-[4-(pyrrolidine-1-carbonyl)anilino]pyrimidin-4-yl]amino]benzenesulfinamide
CID 71196179
[3-[(4-anilino-5-methylpyrimidin-2-yl)amino]-5-methoxyphenyl]-morpholin-4-ylmethanone
CID 68754670
1-[3-[[5-(morpholine-4-carbonyl)pyrimidin-2-yl]amino]phenyl]ethanone
CID 109252160
[2-(4-tert-butylanilino)pyrimidin-5-yl]-morpholin-4-ylmethanone
CID 109252130
[3-[[5-fluoro-4-(3-hydroxyanilino)pyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone
CID 22060666
1-[4-[[2-(4-acetylanilino)-5-methylpyrimidin-4-yl]amino]phenyl]ethanone
CID 5271605
methyl 4-[[5-(morpholine-4-carbonyl)pyrimidin-2-yl]amino]benzoate
CID 109252166
[3-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]-morpholin-4-ylmethanone
CID 100779117
4-[4-(4-methylpiperazin-1-yl)anilino]-2-[4-(morpholine-4-carbonyl)anilino]pyrimidine-5-carboxamide
CID 177309965
3,3-dimethyl-1-[3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]butan-1-one
CID 58412707
1-[3-[[4-(morpholine-4-carbonyl)pyrimidin-2-yl]amino]phenyl]ethanone
CID 109300644

Frequently Asked Questions

What is the IUPAC name of [4-[[4-[3-[(tert-butylamino)-hydroxy-methyl-oxo-λ6-sulfanyl]anilino]-5-methylpyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone?
The IUPAC name of [4-[[4-[3-[(tert-butylamino)-hydroxy-methyl-oxo-λ6-sulfanyl]anilino]-5-methylpyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone (CID 143453109) is [4-[[4-[3-[(tert-butylamino)-hydroxy-methyl-oxo-λ6-sulfanyl]anilino]-5-methylpyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone.
What is the SMILES notation for [4-[[4-[3-[(tert-butylamino)-hydroxy-methyl-oxo-λ6-sulfanyl]anilino]-5-methylpyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone?
The canonical SMILES for [4-[[4-[3-[(tert-butylamino)-hydroxy-methyl-oxo-λ6-sulfanyl]anilino]-5-methylpyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone is Cc1cnc(Nc2ccc(C(=O)N3CCOCC3)cc2)nc1Nc1cccc(S(C)(=O)(O)NC(C)(C)C)c1.
What is the InChIKey of [4-[[4-[3-[(tert-butylamino)-hydroxy-methyl-oxo-λ6-sulfanyl]anilino]-5-methylpyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone?
The InChIKey is WAHXOFNSBRXFHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N6O4S/c1-19-18-28-26(30-21-11-9-20(10-12-21)25(34)33-13-15-37-16-14-33)31-24(19)29-22-7-6-8-23(17-22)38(5,35,36)32-27(2,3)4/h6-12,17-18H,13-16H2,1-5H3,(H2,32,35,36)(H2,28,29,30,31).
What are the key properties of [4-[[4-[3-[(tert-butylamino)-hydroxy-methyl-oxo-λ6-sulfanyl]anilino]-5-methylpyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone?
[4-[[4-[3-[(tert-butylamino)-hydroxy-methyl-oxo-λ6-sulfanyl]anilino]-5-methylpyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone has a molecular weight of 540.69 g/mol, XLogP of 4.33, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-[3-[(tert-butylamino)-hydroxy-methyl-oxo-λ6-sulfanyl]anilino]-5-methylpyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone is sourced from PubChem (CID 143453109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).