N-[2-chloro-4-(3-methylpiperazin-1-yl)phenyl]-4-(4-methylsulfinylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-amine

C21H21ClF3N5OS2 — CID 170570022

IUPACN-[2-chloro-4-(3-methylpiperazin-1-yl)phenyl]-4-(4-methylsulfinylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-amine
SMILESCC1CN(c2ccc(Nc3ncc(C(F)(F)F)c(-c4cc(S(C)=O)cs4)n3)c(Cl)c2)CCN1
InChIInChI=1S/C21H21ClF3N5OS2/c1-12-10-30(6-5-26-12)13-3-4-17(16(22)7-13)28-20-27-9-15(21(23,24)25)19(29-20)18-8-14(11-32-18)33(2)31/h3-4,7-9,11-12,26H,5-6,10H2,1-2H3,(H,27,28,29)
InChIKeyVIWSIMKENDIBIY-UHFFFAOYSA-N
MW516.01 g/mol
LogP5.16
Rot. Bonds5

About N-[2-chloro-4-(3-methylpiperazin-1-yl)phenyl]-4-(4-methylsulfinylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-amine

N-[2-chloro-4-(3-methylpiperazin-1-yl)phenyl]-4-(4-methylsulfinylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-amine (PubChem CID 170570022) has the molecular formula C21H21ClF3N5OS2 and a molecular weight of 516.01 g/mol. Its IUPAC name is N-[2-chloro-4-(3-methylpiperazin-1-yl)phenyl]-4-(4-methylsulfinylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-[2-chloro-4-(3-methylpiperazin-1-yl)phenyl]-4-(4-methylsulfinylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-amine
PubChem CID170570022
Molecular FormulaC21H21ClF3N5OS2
Molecular Weight516.01 g/mol
Exact Mass515.08
IUPAC NameN-[2-chloro-4-(3-methylpiperazin-1-yl)phenyl]-4-(4-methylsulfinylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-amine
SMILESCC1CN(c2ccc(Nc3ncc(C(F)(F)F)c(-c4cc(S(C)=O)cs4)n3)c(Cl)c2)CCN1
InChIInChI=1S/C21H21ClF3N5OS2/c1-12-10-30(6-5-26-12)13-3-4-17(16(22)7-13)28-20-27-9-15(21(23,24)25)19(29-20)18-8-14(11-32-18)33(2)31/h3-4,7-9,11-12,26H,5-6,10H2,1-2H3,(H,27,28,29)
InChIKeyVIWSIMKENDIBIY-UHFFFAOYSA-N
XLogP5.16
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.01
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[2-chloro-4-(3-methylpiperazin-1-yl)phenyl]-4-(4-methylsulfinylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7-chloro-2-cyclopropyl-N-[4-(4-methylsulfinylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinolin-6-amine
CID 168889628
7-[2-[2-ethyl-4-[(3R)-3-methylpiperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-methyl-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one
CID 170317560
7-[2-[2-cyclopropyl-4-[(3S)-3-methylpiperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-methyl-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one
CID 168889190
7-[2-[[2-chloro-6-(3-methylpiperazin-1-yl)-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-(oxetan-3-yl)-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one
CID 170569914
methyl 5-[2-[2-ethyl-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]thiophene-3-carboxylate
CID 168888958
4-chloro-N-(2-methyl-4-piperazin-1-ylphenyl)-5-(trifluoromethyl)pyrimidin-2-amine
CID 123924474
N-[4-(4-aminothiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-7-chloro-1,2,3,4-tetrahydroisoquinolin-6-amine
CID 168888681
7-[2-[2-cyclopropyl-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,2,3,4-tetrahydrothieno[2,3-e][1,4]diazepin-5-one
CID 168889170
4-(3,5-dihydro-2H-thieno[3,2-e][1,4]dithiepin-7-yl)-N-(2-ethyl-4-piperazin-1-ylphenyl)-5-(trifluoromethyl)pyrimidin-2-amine
CID 170569798
4-cyclopropyl-7-[2-[2-cyclopropyl-4-[(3R)-3-(hydroxymethyl)piperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one
CID 168889850
N-[5-[2-[(7-chloro-1,2,3,4-tetrahydroisoquinolin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]thiophen-3-yl]methanesulfonamide
CID 168889536
4-(1,1-dioxospiro[2,3-dihydrothieno[3,2-e][1,4]oxathiepine-5,1'-cyclopropane]-7-yl)-N-[2-ethyl-6-[(3R)-3-methylpiperazin-1-yl]-3-pyridinyl]-5-(trifluoromethyl)pyrimidin-2-amine
CID 170317809

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-4-(3-methylpiperazin-1-yl)phenyl]-4-(4-methylsulfinylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-amine?
The IUPAC name of N-[2-chloro-4-(3-methylpiperazin-1-yl)phenyl]-4-(4-methylsulfinylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-amine (CID 170570022) is N-[2-chloro-4-(3-methylpiperazin-1-yl)phenyl]-4-(4-methylsulfinylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-amine.
What is the SMILES notation for N-[2-chloro-4-(3-methylpiperazin-1-yl)phenyl]-4-(4-methylsulfinylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-amine?
The canonical SMILES for N-[2-chloro-4-(3-methylpiperazin-1-yl)phenyl]-4-(4-methylsulfinylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-amine is CC1CN(c2ccc(Nc3ncc(C(F)(F)F)c(-c4cc(S(C)=O)cs4)n3)c(Cl)c2)CCN1.
What is the InChIKey of N-[2-chloro-4-(3-methylpiperazin-1-yl)phenyl]-4-(4-methylsulfinylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-amine?
The InChIKey is VIWSIMKENDIBIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClF3N5OS2/c1-12-10-30(6-5-26-12)13-3-4-17(16(22)7-13)28-20-27-9-15(21(23,24)25)19(29-20)18-8-14(11-32-18)33(2)31/h3-4,7-9,11-12,26H,5-6,10H2,1-2H3,(H,27,28,29).
What are the key properties of N-[2-chloro-4-(3-methylpiperazin-1-yl)phenyl]-4-(4-methylsulfinylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-amine?
N-[2-chloro-4-(3-methylpiperazin-1-yl)phenyl]-4-(4-methylsulfinylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-amine has a molecular weight of 516.01 g/mol, XLogP of 5.16, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-4-(3-methylpiperazin-1-yl)phenyl]-4-(4-methylsulfinylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-amine is sourced from PubChem (CID 170570022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).