ethane;6-methyl-5-[5-methyl-4-[(Z)-pent-2-enyl]-1,3-thiazol-2-yl]-4-N-pyrrolidin-3-yl-2-N-(2,2,2-trifluoroethyl)pyrimidine-2,4-diamine

C22H33F3N6S — CID 143946168

IUPACethane;6-methyl-5-[5-methyl-4-[(Z)-pent-2-enyl]-1,3-thiazol-2-yl]-4-N-pyrrolidin-3-yl-2-N-(2,2,2-trifluoroethyl)pyrimidine-2,4-diamine
SMILESCC.CC/C=C\Cc1nc(-c2c(C)nc(NCC(F)(F)F)nc2NC2CCNC2)sc1C
InChIInChI=1S/C20H27F3N6S.C2H6/c1-4-5-6-7-15-13(3)30-18(28-15)16-12(2)26-19(25-11-20(21,22)23)29-17(16)27-14-8-9-24-10-14;1-2/h5-6,14,24H,4,7-11H2,1-3H3,(H2,25,26,27,29);1-2H3/b6-5-;
InChIKeyQETFGANMHJVCPP-YSMBQZINSA-N
MW470.61 g/mol
LogP5.50
Rot. Bonds8

About ethane;6-methyl-5-[5-methyl-4-[(Z)-pent-2-enyl]-1,3-thiazol-2-yl]-4-N-pyrrolidin-3-yl-2-N-(2,2,2-trifluoroethyl)pyrimidine-2,4-diamine

ethane;6-methyl-5-[5-methyl-4-[(Z)-pent-2-enyl]-1,3-thiazol-2-yl]-4-N-pyrrolidin-3-yl-2-N-(2,2,2-trifluoroethyl)pyrimidine-2,4-diamine (PubChem CID 143946168) has the molecular formula C22H33F3N6S and a molecular weight of 470.61 g/mol. Its IUPAC name is ethane;6-methyl-5-[5-methyl-4-[(Z)-pent-2-enyl]-1,3-thiazol-2-yl]-4-N-pyrrolidin-3-yl-2-N-(2,2,2-trifluoroethyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Nameethane;6-methyl-5-[5-methyl-4-[(Z)-pent-2-enyl]-1,3-thiazol-2-yl]-4-N-pyrrolidin-3-yl-2-N-(2,2,2-trifluoroethyl)pyrimidine-2,4-diamine
PubChem CID143946168
Molecular FormulaC22H33F3N6S
Molecular Weight470.61 g/mol
Exact Mass470.24
IUPAC Nameethane;6-methyl-5-[5-methyl-4-[(Z)-pent-2-enyl]-1,3-thiazol-2-yl]-4-N-pyrrolidin-3-yl-2-N-(2,2,2-trifluoroethyl)pyrimidine-2,4-diamine
SMILESCC.CC/C=C\Cc1nc(-c2c(C)nc(NCC(F)(F)F)nc2NC2CCNC2)sc1C
InChIInChI=1S/C20H27F3N6S.C2H6/c1-4-5-6-7-15-13(3)30-18(28-15)16-12(2)26-19(25-11-20(21,22)23)29-17(16)27-14-8-9-24-10-14;1-2/h5-6,14,24H,4,7-11H2,1-3H3,(H2,25,26,27,29);1-2H3/b6-5-;
InChIKeyQETFGANMHJVCPP-YSMBQZINSA-N
XLogP5.50
TPSA74.76 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.61
LogP ≤ 55.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze ethane;6-methyl-5-[5-methyl-4-[(Z)-pent-2-enyl]-1,3-thiazol-2-yl]-4-N-pyrrolidin-3-yl-2-N-(2,2,2-trifluoroethyl)pyrimidine-2,4-diamine 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

N-(4,4-difluorocyclohexyl)-6-(1-fluoroethyl)-2-(4-methyl-1,3-thiazol-2-yl)pyrimidin-4-amine
CID 132207390
N-(4,4-difluorocyclohexyl)-6-(1,1-difluoroethyl)-2-(4-methyl-1,3-thiazol-2-yl)pyrimidin-4-amine
CID 132207441
6-tert-butyl-N-(4,4-difluorocyclohexyl)-2-(4-methyl-1,3-thiazol-2-yl)pyrimidin-4-amine
CID 132207458
N-(4,4-difluorocyclohexyl)-2-(4-methyl-1,3-thiazol-2-yl)-6-propan-2-ylpyrimidin-4-amine
CID 139300325
N-(2,2-difluorocyclohexyl)-6-(1-fluoroethyl)-2-(4-methyl-1,3-thiazol-2-yl)pyrimidin-4-amine
CID 139300557
N-(4,4-difluorocyclohexyl)-6-ethyl-2-(4-methyl-1,3-thiazol-2-yl)pyrimidin-4-amine
CID 142404557
5-(4H-cyclohepta[d][1,3]thiazol-2-yl)-4-N-[3-[(dimethylamino)methyl]pentyl]-6-methyl-2-N-(2,2,2-trifluoroethyl)pyrimidine-2,4-diamine
CID 143945722
5-[4-[(Z)-but-1-enyl]-5-methyl-1,3-thiazol-2-yl]-6-methyl-4-N-pentyl-2-N-(2,2,2-trifluoroethyl)pyrimidine-2,4-diamine;ethane
CID 143946232
5-(6H-cyclohepta[d][1,3]thiazol-2-yl)-4-N-hexan-2-yl-6-methyl-2-N-(2,2,2-trifluoroethyl)pyrimidine-2,4-diamine;ethane;hydrochloride
CID 143946311
4-N-[(1S,3R)-3-(aminomethyl)cyclopentyl]-5-(4-ethyl-5-prop-2-ynyl-1,3-thiazol-2-yl)-6-methyl-2-N-(2,2,2-trifluoroethyl)pyrimidine-2,4-diamine;prop-1-ene
CID 143946381
4-N,6-dimethyl-5-[5-methyl-4-[(Z)-prop-1-enyl]-1,3-thiazol-2-yl]-2-N-(2,2,2-trifluoroethyl)pyrimidine-2,4-diamine;ethane;pentane
CID 143946559
5-(4H-cyclohepta[d][1,3]thiazol-2-yl)-6-methyl-4-N-pyrrolidin-3-yl-2-N-(2,2,2-trifluoroethyl)pyrimidine-2,4-diamine
CID 143946624

Frequently Asked Questions

What is the IUPAC name of ethane;6-methyl-5-[5-methyl-4-[(Z)-pent-2-enyl]-1,3-thiazol-2-yl]-4-N-pyrrolidin-3-yl-2-N-(2,2,2-trifluoroethyl)pyrimidine-2,4-diamine?
The IUPAC name of ethane;6-methyl-5-[5-methyl-4-[(Z)-pent-2-enyl]-1,3-thiazol-2-yl]-4-N-pyrrolidin-3-yl-2-N-(2,2,2-trifluoroethyl)pyrimidine-2,4-diamine (CID 143946168) is ethane;6-methyl-5-[5-methyl-4-[(Z)-pent-2-enyl]-1,3-thiazol-2-yl]-4-N-pyrrolidin-3-yl-2-N-(2,2,2-trifluoroethyl)pyrimidine-2,4-diamine.
What is the SMILES notation for ethane;6-methyl-5-[5-methyl-4-[(Z)-pent-2-enyl]-1,3-thiazol-2-yl]-4-N-pyrrolidin-3-yl-2-N-(2,2,2-trifluoroethyl)pyrimidine-2,4-diamine?
The canonical SMILES for ethane;6-methyl-5-[5-methyl-4-[(Z)-pent-2-enyl]-1,3-thiazol-2-yl]-4-N-pyrrolidin-3-yl-2-N-(2,2,2-trifluoroethyl)pyrimidine-2,4-diamine is CC.CC/C=C\Cc1nc(-c2c(C)nc(NCC(F)(F)F)nc2NC2CCNC2)sc1C.
What is the InChIKey of ethane;6-methyl-5-[5-methyl-4-[(Z)-pent-2-enyl]-1,3-thiazol-2-yl]-4-N-pyrrolidin-3-yl-2-N-(2,2,2-trifluoroethyl)pyrimidine-2,4-diamine?
The InChIKey is QETFGANMHJVCPP-YSMBQZINSA-N. The full InChI is InChI=1S/C20H27F3N6S.C2H6/c1-4-5-6-7-15-13(3)30-18(28-15)16-12(2)26-19(25-11-20(21,22)23)29-17(16)27-14-8-9-24-10-14;1-2/h5-6,14,24H,4,7-11H2,1-3H3,(H2,25,26,27,29);1-2H3/b6-5-;.
What are the key properties of ethane;6-methyl-5-[5-methyl-4-[(Z)-pent-2-enyl]-1,3-thiazol-2-yl]-4-N-pyrrolidin-3-yl-2-N-(2,2,2-trifluoroethyl)pyrimidine-2,4-diamine?
ethane;6-methyl-5-[5-methyl-4-[(Z)-pent-2-enyl]-1,3-thiazol-2-yl]-4-N-pyrrolidin-3-yl-2-N-(2,2,2-trifluoroethyl)pyrimidine-2,4-diamine has a molecular weight of 470.61 g/mol, XLogP of 5.50, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;6-methyl-5-[5-methyl-4-[(Z)-pent-2-enyl]-1,3-thiazol-2-yl]-4-N-pyrrolidin-3-yl-2-N-(2,2,2-trifluoroethyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 143946168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).