N-tert-butyl-3-[[5-methyl-2-[4-(pyrrolidine-1-carbonyl)anilino]pyrimidin-4-yl]amino]benzenesulfinamide

C26H32N6O2S — CID 71196179

IUPACN-tert-butyl-3-[[5-methyl-2-[4-(pyrrolidine-1-carbonyl)anilino]pyrimidin-4-yl]amino]benzenesulfinamide
SMILESCc1cnc(Nc2ccc(C(=O)N3CCCC3)cc2)nc1Nc1cccc(S(=O)NC(C)(C)C)c1
InChIInChI=1S/C26H32N6O2S/c1-18-17-27-25(29-20-12-10-19(11-13-20)24(33)32-14-5-6-15-32)30-23(18)28-21-8-7-9-22(16-21)35(34)31-26(2,3)4/h7-13,16-17,31H,5-6,14-15H2,1-4H3,(H2,27,28,29,30)
InChIKeyJVMVFKIPTCKXMK-UHFFFAOYSA-N
MW492.65 g/mol
LogP4.92
Rot. Bonds7

About N-tert-butyl-3-[[5-methyl-2-[4-(pyrrolidine-1-carbonyl)anilino]pyrimidin-4-yl]amino]benzenesulfinamide

N-tert-butyl-3-[[5-methyl-2-[4-(pyrrolidine-1-carbonyl)anilino]pyrimidin-4-yl]amino]benzenesulfinamide (PubChem CID 71196179) has the molecular formula C26H32N6O2S and a molecular weight of 492.65 g/mol. Its IUPAC name is N-tert-butyl-3-[[5-methyl-2-[4-(pyrrolidine-1-carbonyl)anilino]pyrimidin-4-yl]amino]benzenesulfinamide.

Molecular Properties

Compound NameN-tert-butyl-3-[[5-methyl-2-[4-(pyrrolidine-1-carbonyl)anilino]pyrimidin-4-yl]amino]benzenesulfinamide
PubChem CID71196179
Molecular FormulaC26H32N6O2S
Molecular Weight492.65 g/mol
Exact Mass492.23
IUPAC NameN-tert-butyl-3-[[5-methyl-2-[4-(pyrrolidine-1-carbonyl)anilino]pyrimidin-4-yl]amino]benzenesulfinamide
SMILESCc1cnc(Nc2ccc(C(=O)N3CCCC3)cc2)nc1Nc1cccc(S(=O)NC(C)(C)C)c1
InChIInChI=1S/C26H32N6O2S/c1-18-17-27-25(29-20-12-10-19(11-13-20)24(33)32-14-5-6-15-32)30-23(18)28-21-8-7-9-22(16-21)35(34)31-26(2,3)4/h7-13,16-17,31H,5-6,14-15H2,1-4H3,(H2,27,28,29,30)
InChIKeyJVMVFKIPTCKXMK-UHFFFAOYSA-N
XLogP4.92
TPSA99.25 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.65
LogP ≤ 54.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-tert-butyl-3-[[5-methyl-2-(4-piperazin-1-ylanilino)pyrimidin-4-yl]amino]benzenesulfinamide
CID 71196208
N-tert-butyl-3-[[5-methyl-2-[4-(2-methylimidazol-1-yl)anilino]pyrimidin-4-yl]amino]benzenesulfinamide
CID 143453247
[4-[[4-[3-[(tert-butylamino)-hydroxy-methyl-oxo-λ6-sulfanyl]anilino]-5-methylpyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone
CID 143453109
3-[[5-methyl-2-[4-(morpholine-4-carbonyl)anilino]pyrimidin-4-yl]amino]-N-propan-2-ylbenzenesulfonamide
CID 91343787
3,3-dimethyl-1-[3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]butan-1-one
CID 58412707
[2-(3-methylanilino)pyrimidin-5-yl]-piperidin-1-ylmethanone
CID 109249984
1-[4-[[2-(4-acetylanilino)-5-methylpyrimidin-4-yl]amino]phenyl]ethanone
CID 5271605
3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-N-piperidin-4-ylbenzenesulfinamide
CID 143453227
3-[[2-(tert-butylamino)-5-methylpyrimidin-4-yl]amino]-N-cyclopentylbenzenesulfonamide;[3-[[2-(tert-butylamino)-5-methylpyrimidin-4-yl]amino]phenyl]-pyrrolidin-1-ylmethanone;2-N-tert-butyl-5-methyl-4-N-(3-pyrrolidin-1-ylsulfonylphenyl)pyrimidine-2,4-diamine
CID 158869262
[3-[(4-anilino-5-methylpyrimidin-2-yl)amino]-5-methoxyphenyl]-morpholin-4-ylmethanone
CID 68754670
2-[4-[4-[[4-(3-tert-butylsulfinamoylanilino)-5-methylpyrimidin-2-yl]amino]phenyl]piperazin-1-yl]-N-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexyl]acetamide
CID 167418693
N-tert-butyl-3-[[5-methyl-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]amino]benzenesulfonamide
CID 58412722

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-3-[[5-methyl-2-[4-(pyrrolidine-1-carbonyl)anilino]pyrimidin-4-yl]amino]benzenesulfinamide?
The IUPAC name of N-tert-butyl-3-[[5-methyl-2-[4-(pyrrolidine-1-carbonyl)anilino]pyrimidin-4-yl]amino]benzenesulfinamide (CID 71196179) is N-tert-butyl-3-[[5-methyl-2-[4-(pyrrolidine-1-carbonyl)anilino]pyrimidin-4-yl]amino]benzenesulfinamide.
What is the SMILES notation for N-tert-butyl-3-[[5-methyl-2-[4-(pyrrolidine-1-carbonyl)anilino]pyrimidin-4-yl]amino]benzenesulfinamide?
The canonical SMILES for N-tert-butyl-3-[[5-methyl-2-[4-(pyrrolidine-1-carbonyl)anilino]pyrimidin-4-yl]amino]benzenesulfinamide is Cc1cnc(Nc2ccc(C(=O)N3CCCC3)cc2)nc1Nc1cccc(S(=O)NC(C)(C)C)c1.
What is the InChIKey of N-tert-butyl-3-[[5-methyl-2-[4-(pyrrolidine-1-carbonyl)anilino]pyrimidin-4-yl]amino]benzenesulfinamide?
The InChIKey is JVMVFKIPTCKXMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N6O2S/c1-18-17-27-25(29-20-12-10-19(11-13-20)24(33)32-14-5-6-15-32)30-23(18)28-21-8-7-9-22(16-21)35(34)31-26(2,3)4/h7-13,16-17,31H,5-6,14-15H2,1-4H3,(H2,27,28,29,30).
What are the key properties of N-tert-butyl-3-[[5-methyl-2-[4-(pyrrolidine-1-carbonyl)anilino]pyrimidin-4-yl]amino]benzenesulfinamide?
N-tert-butyl-3-[[5-methyl-2-[4-(pyrrolidine-1-carbonyl)anilino]pyrimidin-4-yl]amino]benzenesulfinamide has a molecular weight of 492.65 g/mol, XLogP of 4.92, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-3-[[5-methyl-2-[4-(pyrrolidine-1-carbonyl)anilino]pyrimidin-4-yl]amino]benzenesulfinamide is sourced from PubChem (CID 71196179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).