4-(4-fluoro-2-propan-2-yloxyanilino)-N-(3-methoxypropyl)-5-methylthieno[2,3-d]pyrimidine-6-carboxamide

C21H25FN4O3S — CID 122194701

IUPAC4-(4-fluoro-2-propan-2-yloxyanilino)-N-(3-methoxypropyl)-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
SMILESCOCCCNC(=O)c1sc2ncnc(Nc3ccc(F)cc3OC(C)C)c2c1C
InChIInChI=1S/C21H25FN4O3S/c1-12(2)29-16-10-14(22)6-7-15(16)26-19-17-13(3)18(30-21(17)25-11-24-19)20(27)23-8-5-9-28-4/h6-7,10-12H,5,8-9H2,1-4H3,(H,23,27)(H,24,25,26)
InChIKeyRYUUMGNHANZHLX-UHFFFAOYSA-N
MW432.52 g/mol
LogP4.44
Rot. Bonds9

About 4-(4-fluoro-2-propan-2-yloxyanilino)-N-(3-methoxypropyl)-5-methylthieno[2,3-d]pyrimidine-6-carboxamide

4-(4-fluoro-2-propan-2-yloxyanilino)-N-(3-methoxypropyl)-5-methylthieno[2,3-d]pyrimidine-6-carboxamide (PubChem CID 122194701) has the molecular formula C21H25FN4O3S and a molecular weight of 432.52 g/mol. Its IUPAC name is 4-(4-fluoro-2-propan-2-yloxyanilino)-N-(3-methoxypropyl)-5-methylthieno[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name4-(4-fluoro-2-propan-2-yloxyanilino)-N-(3-methoxypropyl)-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
PubChem CID122194701
Molecular FormulaC21H25FN4O3S
Molecular Weight432.52 g/mol
Exact Mass432.16
IUPAC Name4-(4-fluoro-2-propan-2-yloxyanilino)-N-(3-methoxypropyl)-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
SMILESCOCCCNC(=O)c1sc2ncnc(Nc3ccc(F)cc3OC(C)C)c2c1C
InChIInChI=1S/C21H25FN4O3S/c1-12(2)29-16-10-14(22)6-7-15(16)26-19-17-13(3)18(30-21(17)25-11-24-19)20(27)23-8-5-9-28-4/h6-7,10-12H,5,8-9H2,1-4H3,(H,23,27)(H,24,25,26)
InChIKeyRYUUMGNHANZHLX-UHFFFAOYSA-N
XLogP4.44
TPSA85.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.52
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

Thienopyrimidine deriv. 13
CID 6539990
PMID23084894C9n
CID 16725048
PMID23084894C10i
CID 57559562
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
N-(3-(Dimethylamino)propyl)-4-((4-fluoro-2-isopropoxyphenyl)amino)-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
CID 44634490

Frequently Asked Questions

What is the IUPAC name of 4-(4-fluoro-2-propan-2-yloxyanilino)-N-(3-methoxypropyl)-5-methylthieno[2,3-d]pyrimidine-6-carboxamide?
The IUPAC name of 4-(4-fluoro-2-propan-2-yloxyanilino)-N-(3-methoxypropyl)-5-methylthieno[2,3-d]pyrimidine-6-carboxamide (CID 122194701) is 4-(4-fluoro-2-propan-2-yloxyanilino)-N-(3-methoxypropyl)-5-methylthieno[2,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for 4-(4-fluoro-2-propan-2-yloxyanilino)-N-(3-methoxypropyl)-5-methylthieno[2,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for 4-(4-fluoro-2-propan-2-yloxyanilino)-N-(3-methoxypropyl)-5-methylthieno[2,3-d]pyrimidine-6-carboxamide is COCCCNC(=O)c1sc2ncnc(Nc3ccc(F)cc3OC(C)C)c2c1C.
What is the InChIKey of 4-(4-fluoro-2-propan-2-yloxyanilino)-N-(3-methoxypropyl)-5-methylthieno[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is RYUUMGNHANZHLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN4O3S/c1-12(2)29-16-10-14(22)6-7-15(16)26-19-17-13(3)18(30-21(17)25-11-24-19)20(27)23-8-5-9-28-4/h6-7,10-12H,5,8-9H2,1-4H3,(H,23,27)(H,24,25,26).
What are the key properties of 4-(4-fluoro-2-propan-2-yloxyanilino)-N-(3-methoxypropyl)-5-methylthieno[2,3-d]pyrimidine-6-carboxamide?
4-(4-fluoro-2-propan-2-yloxyanilino)-N-(3-methoxypropyl)-5-methylthieno[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 432.52 g/mol, XLogP of 4.44, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluoro-2-propan-2-yloxyanilino)-N-(3-methoxypropyl)-5-methylthieno[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 122194701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).