N-[(2S)-2-[[2-(5-ethyl-2-methoxy-4-piperazin-1-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]methyl]cyclopentyl]-N-methylmethanesulfonamide

C26H37F3N6O3S — CID 58201089

IUPACN-[(2S)-2-[[2-(5-ethyl-2-methoxy-4-piperazin-1-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]methyl]cyclopentyl]-N-methylmethanesulfonamide
SMILESCCc1cc(Nc2ncc(C(F)(F)F)c(C[C@@H]3CCCC3N(C)S(C)(=O)=O)n2)c(OC)cc1N1CCNCC1
InChIInChI=1S/C26H37F3N6O3S/c1-5-17-13-21(24(38-3)15-23(17)35-11-9-30-10-12-35)33-25-31-16-19(26(27,28)29)20(32-25)14-18-7-6-8-22(18)34(2)39(4,36)37/h13,15-16,18,22,30H,5-12,14H2,1-4H3,(H,31,32,33)/t18-,22?/m0/s1
InChIKeyWQJNFCWARSRULJ-HXBUSHRASA-N
MW570.68 g/mol
LogP3.82
Rot. Bonds9

About N-[(2S)-2-[[2-(5-ethyl-2-methoxy-4-piperazin-1-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]methyl]cyclopentyl]-N-methylmethanesulfonamide

N-[(2S)-2-[[2-(5-ethyl-2-methoxy-4-piperazin-1-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]methyl]cyclopentyl]-N-methylmethanesulfonamide (PubChem CID 58201089) has the molecular formula C26H37F3N6O3S and a molecular weight of 570.68 g/mol. Its IUPAC name is N-[(2S)-2-[[2-(5-ethyl-2-methoxy-4-piperazin-1-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]methyl]cyclopentyl]-N-methylmethanesulfonamide.

Molecular Properties

Compound NameN-[(2S)-2-[[2-(5-ethyl-2-methoxy-4-piperazin-1-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]methyl]cyclopentyl]-N-methylmethanesulfonamide
PubChem CID58201089
Molecular FormulaC26H37F3N6O3S
Molecular Weight570.68 g/mol
Exact Mass570.26
IUPAC NameN-[(2S)-2-[[2-(5-ethyl-2-methoxy-4-piperazin-1-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]methyl]cyclopentyl]-N-methylmethanesulfonamide
SMILESCCc1cc(Nc2ncc(C(F)(F)F)c(C[C@@H]3CCCC3N(C)S(C)(=O)=O)n2)c(OC)cc1N1CCNCC1
InChIInChI=1S/C26H37F3N6O3S/c1-5-17-13-21(24(38-3)15-23(17)35-11-9-30-10-12-35)33-25-31-16-19(26(27,28)29)20(32-25)14-18-7-6-8-22(18)34(2)39(4,36)37/h13,15-16,18,22,30H,5-12,14H2,1-4H3,(H,31,32,33)/t18-,22?/m0/s1
InChIKeyWQJNFCWARSRULJ-HXBUSHRASA-N
XLogP3.82
TPSA99.69 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.68
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-[6-chloro-19-methoxy-17-(4-methylpiperazin-1-yl)-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9,11,13(21),16(20),17-nonaen-10-yl]-N-methylmethanesulfonamide
CID 56946736
Syn-dfci-00114
CID 155804523
5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-(3-methoxy-4-piperazin-1-ylphenyl)pyrimidin-2-amine
CID 139390147
4-N-cyclohexyl-2-N-[2-methoxy-4-(4-methylsulfonylpiperazin-1-yl)phenyl]-5-methylpyrimidine-2,4-diamine
CID 72724724
N-[2-methoxy-4-(4-methylsulfonylpiperazin-1-yl)phenyl]-8-phenylquinazolin-2-amine
CID 72724868
N-[2-methoxy-4-(4-methylsulfonylpiperazin-1-yl)phenyl]-8-pyridin-3-ylquinazolin-2-amine
CID 72724869
8-N-cyclohexyl-2-N-[2-methoxy-4-(4-methylsulfonylpiperazin-1-yl)phenyl]quinazoline-2,8-diamine
CID 72724870
4-N-cyclohexyl-2-N-[2-methoxy-4-(4-methylsulfonylpiperazin-1-yl)phenyl]-4-N-methylpyrimidine-2,4-diamine
CID 72725641
N-[2-[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,3-dihydroisoindol-4-yl]-N-methylmethanesulfonamide
CID 155553696
US11253516, Example 31
CID 142497273
(R)-4-(2,2-difluoro-4-methyl-7,12-dioxa-5-aza-6(4,7)-quinazolina-1(4,1)-piperidina-3(1,3)-benzenacyclopentadecaphane-66-yl)thiomorpholine 1,1-dioxide
CID 169313929
4-N-cyclohexyl-2-N-[2-methoxy-4-(4-methylsulfonylpiperazin-1-yl)phenyl]-4-N,5-dimethylpyrimidine-2,4-diamine
CID 72724725

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-[[2-(5-ethyl-2-methoxy-4-piperazin-1-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]methyl]cyclopentyl]-N-methylmethanesulfonamide?
The IUPAC name of N-[(2S)-2-[[2-(5-ethyl-2-methoxy-4-piperazin-1-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]methyl]cyclopentyl]-N-methylmethanesulfonamide (CID 58201089) is N-[(2S)-2-[[2-(5-ethyl-2-methoxy-4-piperazin-1-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]methyl]cyclopentyl]-N-methylmethanesulfonamide.
What is the SMILES notation for N-[(2S)-2-[[2-(5-ethyl-2-methoxy-4-piperazin-1-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]methyl]cyclopentyl]-N-methylmethanesulfonamide?
The canonical SMILES for N-[(2S)-2-[[2-(5-ethyl-2-methoxy-4-piperazin-1-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]methyl]cyclopentyl]-N-methylmethanesulfonamide is CCc1cc(Nc2ncc(C(F)(F)F)c(C[C@@H]3CCCC3N(C)S(C)(=O)=O)n2)c(OC)cc1N1CCNCC1.
What is the InChIKey of N-[(2S)-2-[[2-(5-ethyl-2-methoxy-4-piperazin-1-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]methyl]cyclopentyl]-N-methylmethanesulfonamide?
The InChIKey is WQJNFCWARSRULJ-HXBUSHRASA-N. The full InChI is InChI=1S/C26H37F3N6O3S/c1-5-17-13-21(24(38-3)15-23(17)35-11-9-30-10-12-35)33-25-31-16-19(26(27,28)29)20(32-25)14-18-7-6-8-22(18)34(2)39(4,36)37/h13,15-16,18,22,30H,5-12,14H2,1-4H3,(H,31,32,33)/t18-,22?/m0/s1.
What are the key properties of N-[(2S)-2-[[2-(5-ethyl-2-methoxy-4-piperazin-1-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]methyl]cyclopentyl]-N-methylmethanesulfonamide?
N-[(2S)-2-[[2-(5-ethyl-2-methoxy-4-piperazin-1-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]methyl]cyclopentyl]-N-methylmethanesulfonamide has a molecular weight of 570.68 g/mol, XLogP of 3.82, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-[[2-(5-ethyl-2-methoxy-4-piperazin-1-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]methyl]cyclopentyl]-N-methylmethanesulfonamide is sourced from PubChem (CID 58201089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).