(4-methylpiperazin-1-yl)-[4-[4-(trifluoromethoxy)anilino]thieno[2,3-d]pyrimidin-6-yl]methanone

C19H18F3N5O2S — CID 42634556

IUPAC(4-methylpiperazin-1-yl)-[4-[4-(trifluoromethoxy)anilino]thieno[2,3-d]pyrimidin-6-yl]methanone
SMILESCN1CCN(C(=O)c2cc3c(Nc4ccc(OC(F)(F)F)cc4)ncnc3s2)CC1
InChIInChI=1S/C19H18F3N5O2S/c1-26-6-8-27(9-7-26)18(28)15-10-14-16(23-11-24-17(14)30-15)25-12-2-4-13(5-3-12)29-19(20,21)22/h2-5,10-11H,6-9H2,1H3,(H,23,24,25)
InChIKeyUKHOXYCPBAGGAN-UHFFFAOYSA-N
MW437.45 g/mol
LogP3.72
Rot. Bonds4

About (4-methylpiperazin-1-yl)-[4-[4-(trifluoromethoxy)anilino]thieno[2,3-d]pyrimidin-6-yl]methanone

(4-methylpiperazin-1-yl)-[4-[4-(trifluoromethoxy)anilino]thieno[2,3-d]pyrimidin-6-yl]methanone (PubChem CID 42634556) has the molecular formula C19H18F3N5O2S and a molecular weight of 437.45 g/mol. Its IUPAC name is (4-methylpiperazin-1-yl)-[4-[4-(trifluoromethoxy)anilino]thieno[2,3-d]pyrimidin-6-yl]methanone.

Molecular Properties

Compound Name(4-methylpiperazin-1-yl)-[4-[4-(trifluoromethoxy)anilino]thieno[2,3-d]pyrimidin-6-yl]methanone
PubChem CID42634556
Molecular FormulaC19H18F3N5O2S
Molecular Weight437.45 g/mol
Exact Mass437.11
IUPAC Name(4-methylpiperazin-1-yl)-[4-[4-(trifluoromethoxy)anilino]thieno[2,3-d]pyrimidin-6-yl]methanone
SMILESCN1CCN(C(=O)c2cc3c(Nc4ccc(OC(F)(F)F)cc4)ncnc3s2)CC1
InChIInChI=1S/C19H18F3N5O2S/c1-26-6-8-27(9-7-26)18(28)15-10-14-16(23-11-24-17(14)30-15)25-12-2-4-13(5-3-12)29-19(20,21)22/h2-5,10-11H,6-9H2,1H3,(H,23,24,25)
InChIKeyUKHOXYCPBAGGAN-UHFFFAOYSA-N
XLogP3.72
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.45
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

PMID23084894C9n
CID 16725048
PMID23084894C10i
CID 57559562
N-[2-(dimethylamino)ethyl]-3-methoxy-4-[4-[[(1R)-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-6-yl]benzamide
CID 127026710
N-(4-methoxyphenyl)-6-methylthieno[2,3-d]pyrimidin-4-amine hydrochloride
CID 16370450
N1-[4-(trifluoromethoxy)phenyl]-4-(5-methylthieno[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide
CID 2808509
2-[[2-[[2-[2-(dimethylamino)ethylamino]acetyl]amino]-4-pyridinyl]methylsulfanyl]-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide
CID 11307354
2-[[2-[[2-(dimethylamino)acetyl]amino]-4-pyridinyl]methylsulfanyl]-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide
CID 11341113
3-(Ethylamino)-11-(4-methoxyphenyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,12-pentaen-10-one
CID 16117432
11-(4-Methoxyphenyl)-3-(methylamino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,12-pentaen-10-one
CID 16117433
3-(Dimethylamino)-11-(4-methoxyphenyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,12-pentaen-10-one
CID 16118815
3-(Cyclopropylamino)-11-(4-methoxyphenyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,12-pentaen-10-one
CID 16118816
13-[Cyclopropyl(methyl)amino]-5-(4-methoxyphenyl)-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
CID 16730193

Frequently Asked Questions

What is the IUPAC name of (4-methylpiperazin-1-yl)-[4-[4-(trifluoromethoxy)anilino]thieno[2,3-d]pyrimidin-6-yl]methanone?
The IUPAC name of (4-methylpiperazin-1-yl)-[4-[4-(trifluoromethoxy)anilino]thieno[2,3-d]pyrimidin-6-yl]methanone (CID 42634556) is (4-methylpiperazin-1-yl)-[4-[4-(trifluoromethoxy)anilino]thieno[2,3-d]pyrimidin-6-yl]methanone.
What is the SMILES notation for (4-methylpiperazin-1-yl)-[4-[4-(trifluoromethoxy)anilino]thieno[2,3-d]pyrimidin-6-yl]methanone?
The canonical SMILES for (4-methylpiperazin-1-yl)-[4-[4-(trifluoromethoxy)anilino]thieno[2,3-d]pyrimidin-6-yl]methanone is CN1CCN(C(=O)c2cc3c(Nc4ccc(OC(F)(F)F)cc4)ncnc3s2)CC1.
What is the InChIKey of (4-methylpiperazin-1-yl)-[4-[4-(trifluoromethoxy)anilino]thieno[2,3-d]pyrimidin-6-yl]methanone?
The InChIKey is UKHOXYCPBAGGAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3N5O2S/c1-26-6-8-27(9-7-26)18(28)15-10-14-16(23-11-24-17(14)30-15)25-12-2-4-13(5-3-12)29-19(20,21)22/h2-5,10-11H,6-9H2,1H3,(H,23,24,25).
What are the key properties of (4-methylpiperazin-1-yl)-[4-[4-(trifluoromethoxy)anilino]thieno[2,3-d]pyrimidin-6-yl]methanone?
(4-methylpiperazin-1-yl)-[4-[4-(trifluoromethoxy)anilino]thieno[2,3-d]pyrimidin-6-yl]methanone has a molecular weight of 437.45 g/mol, XLogP of 3.72, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylpiperazin-1-yl)-[4-[4-(trifluoromethoxy)anilino]thieno[2,3-d]pyrimidin-6-yl]methanone is sourced from PubChem (CID 42634556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).