N-[2-[2-[4-(4-acetylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,3-dihydroisoindol-4-yl]-N-methylmethanesulfonamide

C27H30F3N7O3S — CID 155538441

IUPACN-[2-[2-[4-(4-acetylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,3-dihydroisoindol-4-yl]-N-methylmethanesulfonamide
SMILESCC(=O)N1CCN(c2ccc(Nc3ncc(C(F)(F)F)c(N4Cc5cccc(N(C)S(C)(=O)=O)c5C4)n3)cc2)CC1
InChIInChI=1S/C27H30F3N7O3S/c1-18(38)35-11-13-36(14-12-35)21-9-7-20(8-10-21)32-26-31-15-23(27(28,29)30)25(33-26)37-16-19-5-4-6-24(22(19)17-37)34(2)41(3,39)40/h4-10,15H,11-14,16-17H2,1-3H3,(H,31,32,33)
InChIKeyOIXHMSMLJCOUJT-UHFFFAOYSA-N
MW589.64 g/mol
LogP3.82
Rot. Bonds6

About N-[2-[2-[4-(4-acetylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,3-dihydroisoindol-4-yl]-N-methylmethanesulfonamide

N-[2-[2-[4-(4-acetylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,3-dihydroisoindol-4-yl]-N-methylmethanesulfonamide (PubChem CID 155538441) has the molecular formula C27H30F3N7O3S and a molecular weight of 589.64 g/mol. Its IUPAC name is N-[2-[2-[4-(4-acetylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,3-dihydroisoindol-4-yl]-N-methylmethanesulfonamide.

Molecular Properties

Compound NameN-[2-[2-[4-(4-acetylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,3-dihydroisoindol-4-yl]-N-methylmethanesulfonamide
PubChem CID155538441
Molecular FormulaC27H30F3N7O3S
Molecular Weight589.64 g/mol
Exact Mass589.21
IUPAC NameN-[2-[2-[4-(4-acetylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,3-dihydroisoindol-4-yl]-N-methylmethanesulfonamide
SMILESCC(=O)N1CCN(c2ccc(Nc3ncc(C(F)(F)F)c(N4Cc5cccc(N(C)S(C)(=O)=O)c5C4)n3)cc2)CC1
InChIInChI=1S/C27H30F3N7O3S/c1-18(38)35-11-13-36(14-12-35)21-9-7-20(8-10-21)32-26-31-15-23(27(28,29)30)25(33-26)37-16-19-5-4-6-24(22(19)17-37)34(2)41(3,39)40/h4-10,15H,11-14,16-17H2,1-3H3,(H,31,32,33)
InChIKeyOIXHMSMLJCOUJT-UHFFFAOYSA-N
XLogP3.82
TPSA101.98 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.64
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[4-(4-acetylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,3-dihydroisoindol-4-yl]-N-methylmethanesulfonamide?
The IUPAC name of N-[2-[2-[4-(4-acetylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,3-dihydroisoindol-4-yl]-N-methylmethanesulfonamide (CID 155538441) is N-[2-[2-[4-(4-acetylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,3-dihydroisoindol-4-yl]-N-methylmethanesulfonamide.
What is the SMILES notation for N-[2-[2-[4-(4-acetylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,3-dihydroisoindol-4-yl]-N-methylmethanesulfonamide?
The canonical SMILES for N-[2-[2-[4-(4-acetylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,3-dihydroisoindol-4-yl]-N-methylmethanesulfonamide is CC(=O)N1CCN(c2ccc(Nc3ncc(C(F)(F)F)c(N4Cc5cccc(N(C)S(C)(=O)=O)c5C4)n3)cc2)CC1.
What is the InChIKey of N-[2-[2-[4-(4-acetylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,3-dihydroisoindol-4-yl]-N-methylmethanesulfonamide?
The InChIKey is OIXHMSMLJCOUJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F3N7O3S/c1-18(38)35-11-13-36(14-12-35)21-9-7-20(8-10-21)32-26-31-15-23(27(28,29)30)25(33-26)37-16-19-5-4-6-24(22(19)17-37)34(2)41(3,39)40/h4-10,15H,11-14,16-17H2,1-3H3,(H,31,32,33).
What are the key properties of N-[2-[2-[4-(4-acetylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,3-dihydroisoindol-4-yl]-N-methylmethanesulfonamide?
N-[2-[2-[4-(4-acetylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,3-dihydroisoindol-4-yl]-N-methylmethanesulfonamide has a molecular weight of 589.64 g/mol, XLogP of 3.82, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[4-(4-acetylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,3-dihydroisoindol-4-yl]-N-methylmethanesulfonamide is sourced from PubChem (CID 155538441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).