[4-(4-fluoro-2-propan-2-yloxyanilino)-5-methylthieno[2,3-d]pyrimidin-6-yl]-(4-methylpiperazin-1-yl)methanone

C22H26FN5O2S — CID 138580815

IUPAC[4-(4-fluoro-2-propan-2-yloxyanilino)-5-methylthieno[2,3-d]pyrimidin-6-yl]-(4-methylpiperazin-1-yl)methanone
SMILESCc1c(C(=O)N2CCN(C)CC2)sc2ncnc(Nc3ccc(F)cc3OC(C)C)c12
InChIInChI=1S/C22H26FN5O2S/c1-13(2)30-17-11-15(23)5-6-16(17)26-20-18-14(3)19(31-21(18)25-12-24-20)22(29)28-9-7-27(4)8-10-28/h5-6,11-13H,7-10H2,1-4H3,(H,24,25,26)
InChIKeyDWTBUVUSQRMCFF-UHFFFAOYSA-N
MW443.55 g/mol
LogP4.06
Rot. Bonds5

About [4-(4-fluoro-2-propan-2-yloxyanilino)-5-methylthieno[2,3-d]pyrimidin-6-yl]-(4-methylpiperazin-1-yl)methanone

[4-(4-fluoro-2-propan-2-yloxyanilino)-5-methylthieno[2,3-d]pyrimidin-6-yl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 138580815) has the molecular formula C22H26FN5O2S and a molecular weight of 443.55 g/mol. Its IUPAC name is [4-(4-fluoro-2-propan-2-yloxyanilino)-5-methylthieno[2,3-d]pyrimidin-6-yl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[4-(4-fluoro-2-propan-2-yloxyanilino)-5-methylthieno[2,3-d]pyrimidin-6-yl]-(4-methylpiperazin-1-yl)methanone
PubChem CID138580815
Molecular FormulaC22H26FN5O2S
Molecular Weight443.55 g/mol
Exact Mass443.18
IUPAC Name[4-(4-fluoro-2-propan-2-yloxyanilino)-5-methylthieno[2,3-d]pyrimidin-6-yl]-(4-methylpiperazin-1-yl)methanone
SMILESCc1c(C(=O)N2CCN(C)CC2)sc2ncnc(Nc3ccc(F)cc3OC(C)C)c12
InChIInChI=1S/C22H26FN5O2S/c1-13(2)30-17-11-15(23)5-6-16(17)26-20-18-14(3)19(31-21(18)25-12-24-20)22(29)28-9-7-27(4)8-10-28/h5-6,11-13H,7-10H2,1-4H3,(H,24,25,26)
InChIKeyDWTBUVUSQRMCFF-UHFFFAOYSA-N
XLogP4.06
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.55
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

Thienopyrimidine deriv. 13
CID 6539990
PMID23084894C9n
CID 16725048
PMID23084894C10i
CID 57559562
N1-[4-(trifluoromethoxy)phenyl]-4-(5-methylthieno[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide
CID 2808509
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
N-ethyl-4-(4-(trifluoromethoxy)phenylamino)thieno[2,3-d]pyrimidine-6-carboxamide
CID 42634390
Piperazin-1-yl(4-(4-(trifluoromethoxy)phenylamino)thieno[2,3-d]pyrimidin-6-yl)methanone
CID 42634392
(4-Methylpiperazin-1-yl)(4-(4-(trifluoromethoxy)phenylamino)thieno[2,3-d]pyrimidin-6-yl)methanone
CID 42634556

Frequently Asked Questions

What is the IUPAC name of [4-(4-fluoro-2-propan-2-yloxyanilino)-5-methylthieno[2,3-d]pyrimidin-6-yl]-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of [4-(4-fluoro-2-propan-2-yloxyanilino)-5-methylthieno[2,3-d]pyrimidin-6-yl]-(4-methylpiperazin-1-yl)methanone (CID 138580815) is [4-(4-fluoro-2-propan-2-yloxyanilino)-5-methylthieno[2,3-d]pyrimidin-6-yl]-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for [4-(4-fluoro-2-propan-2-yloxyanilino)-5-methylthieno[2,3-d]pyrimidin-6-yl]-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for [4-(4-fluoro-2-propan-2-yloxyanilino)-5-methylthieno[2,3-d]pyrimidin-6-yl]-(4-methylpiperazin-1-yl)methanone is Cc1c(C(=O)N2CCN(C)CC2)sc2ncnc(Nc3ccc(F)cc3OC(C)C)c12.
What is the InChIKey of [4-(4-fluoro-2-propan-2-yloxyanilino)-5-methylthieno[2,3-d]pyrimidin-6-yl]-(4-methylpiperazin-1-yl)methanone?
The InChIKey is DWTBUVUSQRMCFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN5O2S/c1-13(2)30-17-11-15(23)5-6-16(17)26-20-18-14(3)19(31-21(18)25-12-24-20)22(29)28-9-7-27(4)8-10-28/h5-6,11-13H,7-10H2,1-4H3,(H,24,25,26).
What are the key properties of [4-(4-fluoro-2-propan-2-yloxyanilino)-5-methylthieno[2,3-d]pyrimidin-6-yl]-(4-methylpiperazin-1-yl)methanone?
[4-(4-fluoro-2-propan-2-yloxyanilino)-5-methylthieno[2,3-d]pyrimidin-6-yl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 443.55 g/mol, XLogP of 4.06, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-fluoro-2-propan-2-yloxyanilino)-5-methylthieno[2,3-d]pyrimidin-6-yl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 138580815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).