1-[4-[3-[[5-fluoro-4-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone

C21H24FN7OS — CID 71562046

IUPAC1-[4-[3-[[5-fluoro-4-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone
SMILESCNc1nc(C)c(-c2nc(Nc3cccc(N4CCN(C(C)=O)CC4)c3)ncc2F)s1
InChIInChI=1S/C21H24FN7OS/c1-13-19(31-21(23-3)25-13)18-17(22)12-24-20(27-18)26-15-5-4-6-16(11-15)29-9-7-28(8-10-29)14(2)30/h4-6,11-12H,7-10H2,1-3H3,(H,23,25)(H,24,26,27)
InChIKeyMCFCYLCLAYXQIZ-UHFFFAOYSA-N
MW441.54 g/mol
LogP3.50
Rot. Bonds5

About 1-[4-[3-[[5-fluoro-4-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone

1-[4-[3-[[5-fluoro-4-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone (PubChem CID 71562046) has the molecular formula C21H24FN7OS and a molecular weight of 441.54 g/mol. Its IUPAC name is 1-[4-[3-[[5-fluoro-4-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[3-[[5-fluoro-4-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone
PubChem CID71562046
Molecular FormulaC21H24FN7OS
Molecular Weight441.54 g/mol
Exact Mass441.17
IUPAC Name1-[4-[3-[[5-fluoro-4-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone
SMILESCNc1nc(C)c(-c2nc(Nc3cccc(N4CCN(C(C)=O)CC4)c3)ncc2F)s1
InChIInChI=1S/C21H24FN7OS/c1-13-19(31-21(23-3)25-13)18-17(22)12-24-20(27-18)26-15-5-4-6-16(11-15)29-9-7-28(8-10-29)14(2)30/h4-6,11-12H,7-10H2,1-3H3,(H,23,25)(H,24,26,27)
InChIKeyMCFCYLCLAYXQIZ-UHFFFAOYSA-N
XLogP3.50
TPSA86.28 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.54
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

1-[4-[3-[[5-chloro-4-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone
CID 71561793
5-[2-[3-(1,4-diazepan-1-yl)anilino]-5-fluoropyrimidin-4-yl]-N,4-dimethyl-1,3-thiazol-2-amine
CID 71562168
N,4-dimethyl-5-[5-methyl-2-[3-(4-methylsulfonylpiperazin-1-yl)anilino]pyrimidin-4-yl]-1,3-thiazol-2-amine
CID 164618875
tert-butyl N-[3-[[5-fluoro-4-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]phenyl]carbamate
CID 176883769
3-[4-[[5-fluoro-4-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]piperidin-1-yl]-3-oxopropanenitrile
CID 167193798
1-[4-[2-fluoro-4-[[5-fluoro-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone
CID 11396903
3-[[5-fluoro-2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 59381734
1-[4-[4-[[5-fluoro-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]-2-methylphenyl]piperazin-1-yl]ethanone
CID 68686334
1-[4-[3-[[8-(4-propylanilino)quinazolin-2-yl]amino]phenyl]piperazin-1-yl]ethanone
CID 141466474
1-[4-[4-[[4-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone
CID 68937841
1-[4-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-fluoropyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone;4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-[3-[4-(1-ethoxyethenyl)piperazin-1-yl]phenyl]-5-fluoropyrimidine-2,4-diamine;4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-5-fluoro-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine;4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-5-fluoro-2-N-(3-piperidin-1-ylphenyl)pyrimidine-2,4-diamine;4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-5-fluoro-2-N-(4-piperidin-1-ylphenyl)pyrimidine-2,4-diamine;4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-5-fluoro-2-N-[3-(4-prop-1-en-2-ylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine
CID 162246767
N-[3-[[4-[4-(4-acetylpiperazin-1-yl)-3-fluoroanilino]-5-fluoropyrimidin-2-yl]amino]phenyl]propanamide
CID 166477812

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-[[5-fluoro-4-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[3-[[5-fluoro-4-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone (CID 71562046) is 1-[4-[3-[[5-fluoro-4-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[3-[[5-fluoro-4-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[3-[[5-fluoro-4-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone is CNc1nc(C)c(-c2nc(Nc3cccc(N4CCN(C(C)=O)CC4)c3)ncc2F)s1.
What is the InChIKey of 1-[4-[3-[[5-fluoro-4-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone?
The InChIKey is MCFCYLCLAYXQIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN7OS/c1-13-19(31-21(23-3)25-13)18-17(22)12-24-20(27-18)26-15-5-4-6-16(11-15)29-9-7-28(8-10-29)14(2)30/h4-6,11-12H,7-10H2,1-3H3,(H,23,25)(H,24,26,27).
What are the key properties of 1-[4-[3-[[5-fluoro-4-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone?
1-[4-[3-[[5-fluoro-4-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone has a molecular weight of 441.54 g/mol, XLogP of 3.50, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-[[5-fluoro-4-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 71562046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).