N-[6-[[2-[3-fluoro-4-(2-pyrrolidin-1-ylethoxy)anilino]-5-methylpyrimidin-4-yl]amino]pyrimidin-4-yl]-2-methylpropane-2-sulfonamide

C25H33FN8O3S — CID 152564040

IUPACN-[6-[[2-[3-fluoro-4-(2-pyrrolidin-1-ylethoxy)anilino]-5-methylpyrimidin-4-yl]amino]pyrimidin-4-yl]-2-methylpropane-2-sulfonamide
SMILESCc1cnc(Nc2ccc(OCCN3CCCC3)c(F)c2)nc1Nc1cc(NS(=O)(=O)C(C)(C)C)ncn1
InChIInChI=1S/C25H33FN8O3S/c1-17-15-27-24(30-18-7-8-20(19(26)13-18)37-12-11-34-9-5-6-10-34)32-23(17)31-21-14-22(29-16-28-21)33-38(35,36)25(2,3)4/h7-8,13-16H,5-6,9-12H2,1-4H3,(H3,27,28,29,30,31,32,33)
InChIKeyYQCFKBCLTZVLMS-UHFFFAOYSA-N
MW544.66 g/mol
LogP4.22
Rot. Bonds10

About N-[6-[[2-[3-fluoro-4-(2-pyrrolidin-1-ylethoxy)anilino]-5-methylpyrimidin-4-yl]amino]pyrimidin-4-yl]-2-methylpropane-2-sulfonamide

N-[6-[[2-[3-fluoro-4-(2-pyrrolidin-1-ylethoxy)anilino]-5-methylpyrimidin-4-yl]amino]pyrimidin-4-yl]-2-methylpropane-2-sulfonamide (PubChem CID 152564040) has the molecular formula C25H33FN8O3S and a molecular weight of 544.66 g/mol. Its IUPAC name is N-[6-[[2-[3-fluoro-4-(2-pyrrolidin-1-ylethoxy)anilino]-5-methylpyrimidin-4-yl]amino]pyrimidin-4-yl]-2-methylpropane-2-sulfonamide.

Molecular Properties

Compound NameN-[6-[[2-[3-fluoro-4-(2-pyrrolidin-1-ylethoxy)anilino]-5-methylpyrimidin-4-yl]amino]pyrimidin-4-yl]-2-methylpropane-2-sulfonamide
PubChem CID152564040
Molecular FormulaC25H33FN8O3S
Molecular Weight544.66 g/mol
Exact Mass544.24
IUPAC NameN-[6-[[2-[3-fluoro-4-(2-pyrrolidin-1-ylethoxy)anilino]-5-methylpyrimidin-4-yl]amino]pyrimidin-4-yl]-2-methylpropane-2-sulfonamide
SMILESCc1cnc(Nc2ccc(OCCN3CCCC3)c(F)c2)nc1Nc1cc(NS(=O)(=O)C(C)(C)C)ncn1
InChIInChI=1S/C25H33FN8O3S/c1-17-15-27-24(30-18-7-8-20(19(26)13-18)37-12-11-34-9-5-6-10-34)32-23(17)31-21-14-22(29-16-28-21)33-38(35,36)25(2,3)4/h7-8,13-16H,5-6,9-12H2,1-4H3,(H3,27,28,29,30,31,32,33)
InChIKeyYQCFKBCLTZVLMS-UHFFFAOYSA-N
XLogP4.22
TPSA134.26 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.66
LogP ≤ 54.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze N-[6-[[2-[3-fluoro-4-(2-pyrrolidin-1-ylethoxy)anilino]-5-methylpyrimidin-4-yl]amino]pyrimidin-4-yl]-2-methylpropane-2-sulfonamide with MolForge

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Related Compounds

N-[3-fluoro-4-(2-pyrrolidin-1-ylethoxy)phenyl]-4-methylbenzenesulfonamide
CID 169371020
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
N-tert-butyl-3-[[5-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;molecular hydrogen
CID 163298223
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
2-tert-butyl-3-[[5-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]amino]benzenesulfonamide
CID 67517410
N-[2-[[5-fluoro-2-[3-(2-piperidin-1-ylethoxy)anilino]pyrimidin-4-yl]amino]-6-methylphenyl]methanesulfonamide
CID 58236307
2-[2-fluoro-4-[[5-methyl-2-(4-sulfamoylanilino)pyrimidin-4-yl]amino]phenoxy]-N,N-dimethylacetamide
CID 68871284
2-methyl-N-[3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)-3-propan-2-yloxyanilino]pyrimidin-4-yl]amino]phenyl]propane-2-sulfonamide
CID 162732620
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-[2-[[5-fluoro-2-[3-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide
CID 58236357
N-[5-[[2-[4-[1-[2-[2-[[1,3-dioxo-2-(2-oxopiperidin-3-yl)isoindol-4-yl]amino]ethoxy]ethyl]piperidin-4-yl]-3,5-difluoroanilino]-5-methylpyrimidin-4-yl]amino]-2-fluorophenyl]-2-methylpropane-2-sulfonamide
CID 164588161
(5-chloro-2-methylphenyl) N-[2-[3-fluoro-4-[2-(4-methylpiperazin-1-yl)ethoxy]anilino]pyrimidin-4-yl]-N-methylcarbamate
CID 154456393

Frequently Asked Questions

What is the IUPAC name of N-[6-[[2-[3-fluoro-4-(2-pyrrolidin-1-ylethoxy)anilino]-5-methylpyrimidin-4-yl]amino]pyrimidin-4-yl]-2-methylpropane-2-sulfonamide?
The IUPAC name of N-[6-[[2-[3-fluoro-4-(2-pyrrolidin-1-ylethoxy)anilino]-5-methylpyrimidin-4-yl]amino]pyrimidin-4-yl]-2-methylpropane-2-sulfonamide (CID 152564040) is N-[6-[[2-[3-fluoro-4-(2-pyrrolidin-1-ylethoxy)anilino]-5-methylpyrimidin-4-yl]amino]pyrimidin-4-yl]-2-methylpropane-2-sulfonamide.
What is the SMILES notation for N-[6-[[2-[3-fluoro-4-(2-pyrrolidin-1-ylethoxy)anilino]-5-methylpyrimidin-4-yl]amino]pyrimidin-4-yl]-2-methylpropane-2-sulfonamide?
The canonical SMILES for N-[6-[[2-[3-fluoro-4-(2-pyrrolidin-1-ylethoxy)anilino]-5-methylpyrimidin-4-yl]amino]pyrimidin-4-yl]-2-methylpropane-2-sulfonamide is Cc1cnc(Nc2ccc(OCCN3CCCC3)c(F)c2)nc1Nc1cc(NS(=O)(=O)C(C)(C)C)ncn1.
What is the InChIKey of N-[6-[[2-[3-fluoro-4-(2-pyrrolidin-1-ylethoxy)anilino]-5-methylpyrimidin-4-yl]amino]pyrimidin-4-yl]-2-methylpropane-2-sulfonamide?
The InChIKey is YQCFKBCLTZVLMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33FN8O3S/c1-17-15-27-24(30-18-7-8-20(19(26)13-18)37-12-11-34-9-5-6-10-34)32-23(17)31-21-14-22(29-16-28-21)33-38(35,36)25(2,3)4/h7-8,13-16H,5-6,9-12H2,1-4H3,(H3,27,28,29,30,31,32,33).
What are the key properties of N-[6-[[2-[3-fluoro-4-(2-pyrrolidin-1-ylethoxy)anilino]-5-methylpyrimidin-4-yl]amino]pyrimidin-4-yl]-2-methylpropane-2-sulfonamide?
N-[6-[[2-[3-fluoro-4-(2-pyrrolidin-1-ylethoxy)anilino]-5-methylpyrimidin-4-yl]amino]pyrimidin-4-yl]-2-methylpropane-2-sulfonamide has a molecular weight of 544.66 g/mol, XLogP of 4.22, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[[2-[3-fluoro-4-(2-pyrrolidin-1-ylethoxy)anilino]-5-methylpyrimidin-4-yl]amino]pyrimidin-4-yl]-2-methylpropane-2-sulfonamide is sourced from PubChem (CID 152564040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).