N-[2-chloro-5-[[2-[2-fluoro-5-methyl-4-(1-methylpiperidin-4-yl)anilino]-5-methylpyrimidin-4-yl]amino]phenyl]-2-methylpropane-2-sulfonamide

C28H36ClFN6O2S — CID 150606854

IUPACN-[2-chloro-5-[[2-[2-fluoro-5-methyl-4-(1-methylpiperidin-4-yl)anilino]-5-methylpyrimidin-4-yl]amino]phenyl]-2-methylpropane-2-sulfonamide
SMILESCc1cc(Nc2ncc(C)c(Nc3ccc(Cl)c(NS(=O)(=O)C(C)(C)C)c3)n2)c(F)cc1C1CCN(C)CC1
InChIInChI=1S/C28H36ClFN6O2S/c1-17-13-25(23(30)15-21(17)19-9-11-36(6)12-10-19)33-27-31-16-18(2)26(34-27)32-20-7-8-22(29)24(14-20)35-39(37,38)28(3,4)5/h7-8,13-16,19,35H,9-12H2,1-6H3,(H2,31,32,33,34)
InChIKeyITBCRGVYTCHVGP-UHFFFAOYSA-N
MW575.15 g/mol
LogP6.72
Rot. Bonds7

About N-[2-chloro-5-[[2-[2-fluoro-5-methyl-4-(1-methylpiperidin-4-yl)anilino]-5-methylpyrimidin-4-yl]amino]phenyl]-2-methylpropane-2-sulfonamide

N-[2-chloro-5-[[2-[2-fluoro-5-methyl-4-(1-methylpiperidin-4-yl)anilino]-5-methylpyrimidin-4-yl]amino]phenyl]-2-methylpropane-2-sulfonamide (PubChem CID 150606854) has the molecular formula C28H36ClFN6O2S and a molecular weight of 575.15 g/mol. Its IUPAC name is N-[2-chloro-5-[[2-[2-fluoro-5-methyl-4-(1-methylpiperidin-4-yl)anilino]-5-methylpyrimidin-4-yl]amino]phenyl]-2-methylpropane-2-sulfonamide.

Molecular Properties

Compound NameN-[2-chloro-5-[[2-[2-fluoro-5-methyl-4-(1-methylpiperidin-4-yl)anilino]-5-methylpyrimidin-4-yl]amino]phenyl]-2-methylpropane-2-sulfonamide
PubChem CID150606854
Molecular FormulaC28H36ClFN6O2S
Molecular Weight575.15 g/mol
Exact Mass574.23
IUPAC NameN-[2-chloro-5-[[2-[2-fluoro-5-methyl-4-(1-methylpiperidin-4-yl)anilino]-5-methylpyrimidin-4-yl]amino]phenyl]-2-methylpropane-2-sulfonamide
SMILESCc1cc(Nc2ncc(C)c(Nc3ccc(Cl)c(NS(=O)(=O)C(C)(C)C)c3)n2)c(F)cc1C1CCN(C)CC1
InChIInChI=1S/C28H36ClFN6O2S/c1-17-13-25(23(30)15-21(17)19-9-11-36(6)12-10-19)33-27-31-16-18(2)26(34-27)32-20-7-8-22(29)24(14-20)35-39(37,38)28(3,4)5/h7-8,13-16,19,35H,9-12H2,1-6H3,(H2,31,32,33,34)
InChIKeyITBCRGVYTCHVGP-UHFFFAOYSA-N
XLogP6.72
TPSA99.25 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.15
LogP ≤ 56.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

N-[2-chloro-5-[[2-[3-chloro-4-(4-methylpiperazin-1-yl)anilino]-5-methylpyrimidin-4-yl]amino]phenyl]-2-methylpropane-2-sulfonamide
CID 130311600
N-[3-[[2-[[4-fluoro-5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]-5-methylpyrimidin-4-yl]amino]phenyl]-2-methylpropane-2-sulfonamide
CID 152669932
4-N-(1-tert-butylsulfonyl-2,3-dihydroindol-6-yl)-2-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-5-methylpyridine-2,4-diamine;N-[2-chloro-5-[[2-[3-fluoro-5-(4-methylpiperazin-1-yl)anilino]-5-methylpyrimidin-4-yl]amino]phenyl]-2-methylpropane-2-sulfonamide;N-[2-chloro-5-[[2-[3-fluoro-4-(1-methylpiperidin-4-yl)anilino]-5-methylpyrimidin-4-yl]amino]phenyl]-2-methylpropane-2-sulfonamide;N-[2-chloro-5-[[5-methyl-2-[4-(1-methylpiperidin-4-yl)anilino]pyrimidin-4-yl]amino]phenyl]-2-methylpropane-2-sulfonamide
CID 164997906
(E)-3-[4-[[4-[3-(tert-butylsulfonylamino)-4-chloroanilino]-5-methylpyrimidin-2-yl]amino]phenyl]prop-2-enoic acid
CID 162514090
5-chloro-2-N-[2-fluoro-5-methyl-4-(1-methylpiperidin-4-yl)phenyl]-4-N-[[(2R)-oxolan-2-yl]methyl]pyrimidine-2,4-diamine
CID 162732569
N-(2-aminophenyl)-4-[[4-[3-(tert-butylsulfonylamino)-4-chloroanilino]-5-methylpyrimidin-2-yl]amino]benzamide
CID 162514091
N-[3-[[2-[5-fluoro-2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-methylpyrimidin-4-yl]amino]phenyl]-2-methylpropane-2-sulfonamide
CID 170657879
4-N-[4-chloro-3-(2-methylpropoxy)phenyl]-2-N-[4-fluoro-5-(1-methylpiperidin-4-yl)-2-pyridinyl]-5-methylpyrimidine-2,4-diamine
CID 162732528
butyl 4-[3-[[4-[3-(tert-butylsulfonylamino)-4-chloroanilino]-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate
CID 151057420
ethyl (E)-3-[4-[[4-[3-(tert-butylsulfonylamino)-4-chloroanilino]-5-methylpyrimidin-2-yl]amino]phenyl]prop-2-enoate
CID 162514093
N-[5-[[2-[4-[1-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]propyl]piperidin-4-yl]-3-fluoroanilino]-5-methylpyrimidin-4-yl]amino]-2-fluorophenyl]-2-methylpropane-2-sulfonamide
CID 171457124
4-[[4-[3-(tert-butylsulfonylamino)anilino]-5-methylpyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide
CID 129046572

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-5-[[2-[2-fluoro-5-methyl-4-(1-methylpiperidin-4-yl)anilino]-5-methylpyrimidin-4-yl]amino]phenyl]-2-methylpropane-2-sulfonamide?
The IUPAC name of N-[2-chloro-5-[[2-[2-fluoro-5-methyl-4-(1-methylpiperidin-4-yl)anilino]-5-methylpyrimidin-4-yl]amino]phenyl]-2-methylpropane-2-sulfonamide (CID 150606854) is N-[2-chloro-5-[[2-[2-fluoro-5-methyl-4-(1-methylpiperidin-4-yl)anilino]-5-methylpyrimidin-4-yl]amino]phenyl]-2-methylpropane-2-sulfonamide.
What is the SMILES notation for N-[2-chloro-5-[[2-[2-fluoro-5-methyl-4-(1-methylpiperidin-4-yl)anilino]-5-methylpyrimidin-4-yl]amino]phenyl]-2-methylpropane-2-sulfonamide?
The canonical SMILES for N-[2-chloro-5-[[2-[2-fluoro-5-methyl-4-(1-methylpiperidin-4-yl)anilino]-5-methylpyrimidin-4-yl]amino]phenyl]-2-methylpropane-2-sulfonamide is Cc1cc(Nc2ncc(C)c(Nc3ccc(Cl)c(NS(=O)(=O)C(C)(C)C)c3)n2)c(F)cc1C1CCN(C)CC1.
What is the InChIKey of N-[2-chloro-5-[[2-[2-fluoro-5-methyl-4-(1-methylpiperidin-4-yl)anilino]-5-methylpyrimidin-4-yl]amino]phenyl]-2-methylpropane-2-sulfonamide?
The InChIKey is ITBCRGVYTCHVGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36ClFN6O2S/c1-17-13-25(23(30)15-21(17)19-9-11-36(6)12-10-19)33-27-31-16-18(2)26(34-27)32-20-7-8-22(29)24(14-20)35-39(37,38)28(3,4)5/h7-8,13-16,19,35H,9-12H2,1-6H3,(H2,31,32,33,34).
What are the key properties of N-[2-chloro-5-[[2-[2-fluoro-5-methyl-4-(1-methylpiperidin-4-yl)anilino]-5-methylpyrimidin-4-yl]amino]phenyl]-2-methylpropane-2-sulfonamide?
N-[2-chloro-5-[[2-[2-fluoro-5-methyl-4-(1-methylpiperidin-4-yl)anilino]-5-methylpyrimidin-4-yl]amino]phenyl]-2-methylpropane-2-sulfonamide has a molecular weight of 575.15 g/mol, XLogP of 6.72, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-5-[[2-[2-fluoro-5-methyl-4-(1-methylpiperidin-4-yl)anilino]-5-methylpyrimidin-4-yl]amino]phenyl]-2-methylpropane-2-sulfonamide is sourced from PubChem (CID 150606854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).