N-[3-(dimethylamino)propyl]-4-[4-fluoro-2-[(1S,3S)-3-hydroxycyclohexyl]oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide;4-[4-fluoro-2-(4-hydroxycyclohexyl)oxyanilino]-5-methyl-N-(1,3-oxazol-5-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide;4-[4-fluoro-2-[(1S,3S)-3-hydroxycyclohexyl]oxyanilino]-5-methyl-N-(3-pyrrolidin-1-ylpropyl)thieno[2,3-d]pyrimidine-6-carboxamide;4-[4-fluoro-2-(4-methoxycyclohexyl)oxyanilino]-5-methyl-N-(3-pyrrolidin-1-ylpropyl)thieno[2,3-d]pyrimidine-6-carboxamide

C104H126F4N20O13S4 — CID 157450804

About N-[3-(dimethylamino)propyl]-4-[4-fluoro-2-[(1S,3S)-3-hydroxycyclohexyl]oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide;4-[4-fluoro-2-(4-hydroxycyclohexyl)oxyanilino]-5-methyl-N-(1,3-oxazol-5-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide;4-[4-fluoro-2-[(1S,3S)-3-hydroxycyclohexyl]oxyanilino]-5-methyl-N-(3-pyrrolidin-1-ylpropyl)thieno[2,3-d]pyrimidine-6-carboxamide;4-[4-fluoro-2-(4-methoxycyclohexyl)oxyanilino]-5-methyl-N-(3-pyrrolidin-1-ylpropyl)thieno[2,3-d]pyrimidine-6-carboxamide

N-[3-(dimethylamino)propyl]-4-[4-fluoro-2-[(1S,3S)-3-hydroxycyclohexyl]oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide;4-[4-fluoro-2-(4-hydroxycyclohexyl)oxyanilino]-5-methyl-N-(1,3-oxazol-5-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide;4-[4-fluoro-2-[(1S,3S)-3-hydroxycyclohexyl]oxyanilino]-5-methyl-N-(3-pyrrolidin-1-ylpropyl)thieno[2,3-d]pyrimidine-6-carboxamide;4-[4-fluoro-2-(4-methoxycyclohexyl)oxyanilino]-5-methyl-N-(3-pyrrolidin-1-ylpropyl)thieno[2,3-d]pyrimidine-6-carboxamide (PubChem CID 157450804) has the molecular formula C104H126F4N20O13S4 and a molecular weight of 2068.54 g/mol. Its IUPAC name is N-[3-(dimethylamino)propyl]-4-[4-fluoro-2-[(1S,3S)-3-hydroxycyclohexyl]oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide;4-[4-fluoro-2-(4-hydroxycyclohexyl)oxyanilino]-5-methyl-N-(1,3-oxazol-5-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide;4-[4-fluoro-2-[(1S,3S)-3-hydroxycyclohexyl]oxyanilino]-5-methyl-N-(3-pyrrolidin-1-ylpropyl)thieno[2,3-d]pyrimidine-6-carboxamide;4-[4-fluoro-2-(4-methoxycyclohexyl)oxyanilino]-5-methyl-N-(3-pyrrolidin-1-ylpropyl)thieno[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: N-[3-(dimethylamino)propyl]-4-[4-fluoro-2-[(1S,3S)-3-hydroxycyclohexyl]oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide;4-[4-fluoro-2-(4-hydroxycyclohexyl)oxyanilino]-5-methyl-N-(1,3-oxazol-5-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide;4-[4-fluoro-2-[(1S,3S)-3-hydroxycyclohexyl]oxyanilino]-5-methyl-N-(3-pyrrolidin-1-ylpropyl)thieno[2,3-d]pyrimidine-6-carboxamide;4-[4-fluoro-2-(4-methoxycyclohexyl)oxyanilino]-5-methyl-N-(3-pyrrolidin-1-ylpropyl)thieno[2,3-d]pyrimidine-6-carboxamide
• PubChem CID: 157450804
• Molecular Formula: C104H126F4N20O13S4
• Molecular Weight: 2068.54 g/mol
• Exact Mass: 2066.86
• IUPAC Name: N-[3-(dimethylamino)propyl]-4-[4-fluoro-2-[(1S,3S)-3-hydroxycyclohexyl]oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide;4-[4-fluoro-2-(4-hydroxycyclohexyl)oxyanilino]-5-methyl-N-(1,3-oxazol-5-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide;4-[4-fluoro-2-[(1S,3S)-3-hydroxycyclohexyl]oxyanilino]-5-methyl-N-(3-pyrrolidin-1-ylpropyl)thieno[2,3-d]pyrimidine-6-carboxamide;4-[4-fluoro-2-(4-methoxycyclohexyl)oxyanilino]-5-methyl-N-(3-pyrrolidin-1-ylpropyl)thieno[2,3-d]pyrimidine-6-carboxamide
• SMILES: COC1CCC(Oc2cc(F)ccc2Nc2ncnc3sc(C(=O)NCCCN4CCCC4)c(C)c23)CC1.Cc1c(C(=O)NCCCN(C)C)sc2ncnc(Nc3ccc(F)cc3O[C@H]3CCC[C@H](O)C3)c12.Cc1c(C(=O)NCCCN2CCCC2)sc2ncnc(Nc3ccc(F)cc3O[C@H]3CCC[C@H](O)C3)c12.Cc1c(C(=O)NCc2cnco2)sc2ncnc(Nc3ccc(F)cc3OC3CCC(O)CC3)c12
• InChI: InChI=1S/C28H36FN5O3S.C27H34FN5O3S.C25H32FN5O3S.C24H24FN5O4S/c1-18-24-26(33-22-11-6-19(29)16-23(22)37-21-9-7-20(36-2)8-10-21)31-17-32-28(24)38-25(18)27(35)30-12-5-15-34-13-3-4-14-34;1-17-23-25(32-21-9-8-18(28)14-22(21)36-20-7-4-6-19(34)15-20)30-16-31-27(23)37-24(17)26(35)29-10-5-13-33-11-2-3-12-33;1-15-21-23(28-14-29-25(21)35-22(15)24(33)27-10-5-11-31(2)3)30-19-9-8-16(26)12-20(19)34-18-7-4-6-17(32)13-18;1-13-20-22(28-11-29-24(20)35-21(13)23(32)27-10-17-9-26-12-33-17)30-18-7-2-14(25)8-19(18)34-16-5-3-15(31)4-6-16/h6,11,16-17,20-21H,3-5,7-10,12-15H2,1-2H3,(H,30,35)(H,31,32,33);8-9,14,16,19-20,34H,2-7,10-13,15H2,1H3,(H,29,35)(H,30,31,32);8-9,12,14,17-18,32H,4-7,10-11,13H2,1-3H3,(H,27,33)(H,28,29,30);2,7-9,11-12,15-16,31H,3-6,10H2,1H3,(H,27,32)(H,28,29,30)/t;19-,20-;17-,18-;/m.00./s1
• InChIKey: BSTWLRBEXFUBLT-FBWRTNTFSA-N
• XLogP: 18.94
• TPSA: 410.23 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 33
• Rotatable Bonds: 35
• Heavy Atoms: 145
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2068.54
LogP ≤ 5	18.94
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-(dimethylamino)propyl]-4-[4-fluoro-2-[(1S,3S)-3-hydroxycyclohexyl]oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide;4-[4-fluoro-2-(4-hydroxycyclohexyl)oxyanilino]-5-methyl-N-(1,3-oxazol-5-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide;4-[4-fluoro-2-[(1S,3S)-3-hydroxycyclohexyl]oxyanilino]-5-methyl-N-(3-pyrrolidin-1-ylpropyl)thieno[2,3-d]pyrimidine-6-carboxamide;4-[4-fluoro-2-(4-methoxycyclohexyl)oxyanilino]-5-methyl-N-(3-pyrrolidin-1-ylpropyl)thieno[2,3-d]pyrimidine-6-carboxamide?

The IUPAC name of N-[3-(dimethylamino)propyl]-4-[4-fluoro-2-[(1S,3S)-3-hydroxycyclohexyl]oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide;4-[4-fluoro-2-(4-hydroxycyclohexyl)oxyanilino]-5-methyl-N-(1,3-oxazol-5-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide;4-[4-fluoro-2-[(1S,3S)-3-hydroxycyclohexyl]oxyanilino]-5-methyl-N-(3-pyrrolidin-1-ylpropyl)thieno[2,3-d]pyrimidine-6-carboxamide;4-[4-fluoro-2-(4-methoxycyclohexyl)oxyanilino]-5-methyl-N-(3-pyrrolidin-1-ylpropyl)thieno[2,3-d]pyrimidine-6-carboxamide (CID 157450804) is N-[3-(dimethylamino)propyl]-4-[4-fluoro-2-[(1S,3S)-3-hydroxycyclohexyl]oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide;4-[4-fluoro-2-(4-hydroxycyclohexyl)oxyanilino]-5-methyl-N-(1,3-oxazol-5-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide;4-[4-fluoro-2-[(1S,3S)-3-hydroxycyclohexyl]oxyanilino]-5-methyl-N-(3-pyrrolidin-1-ylpropyl)thieno[2,3-d]pyrimidine-6-carboxamide;4-[4-fluoro-2-(4-methoxycyclohexyl)oxyanilino]-5-methyl-N-(3-pyrrolidin-1-ylpropyl)thieno[2,3-d]pyrimidine-6-carboxamide.

What is the SMILES notation for N-[3-(dimethylamino)propyl]-4-[4-fluoro-2-[(1S,3S)-3-hydroxycyclohexyl]oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide;4-[4-fluoro-2-(4-hydroxycyclohexyl)oxyanilino]-5-methyl-N-(1,3-oxazol-5-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide;4-[4-fluoro-2-[(1S,3S)-3-hydroxycyclohexyl]oxyanilino]-5-methyl-N-(3-pyrrolidin-1-ylpropyl)thieno[2,3-d]pyrimidine-6-carboxamide;4-[4-fluoro-2-(4-methoxycyclohexyl)oxyanilino]-5-methyl-N-(3-pyrrolidin-1-ylpropyl)thieno[2,3-d]pyrimidine-6-carboxamide?

The canonical SMILES for N-[3-(dimethylamino)propyl]-4-[4-fluoro-2-[(1S,3S)-3-hydroxycyclohexyl]oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide;4-[4-fluoro-2-(4-hydroxycyclohexyl)oxyanilino]-5-methyl-N-(1,3-oxazol-5-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide;4-[4-fluoro-2-[(1S,3S)-3-hydroxycyclohexyl]oxyanilino]-5-methyl-N-(3-pyrrolidin-1-ylpropyl)thieno[2,3-d]pyrimidine-6-carboxamide;4-[4-fluoro-2-(4-methoxycyclohexyl)oxyanilino]-5-methyl-N-(3-pyrrolidin-1-ylpropyl)thieno[2,3-d]pyrimidine-6-carboxamide is COC1CCC(Oc2cc(F)ccc2Nc2ncnc3sc(C(=O)NCCCN4CCCC4)c(C)c23)CC1.Cc1c(C(=O)NCCCN(C)C)sc2ncnc(Nc3ccc(F)cc3O[C@H]3CCC[C@H](O)C3)c12.Cc1c(C(=O)NCCCN2CCCC2)sc2ncnc(Nc3ccc(F)cc3O[C@H]3CCC[C@H](O)C3)c12.Cc1c(C(=O)NCc2cnco2)sc2ncnc(Nc3ccc(F)cc3OC3CCC(O)CC3)c12.

What is the InChIKey of N-[3-(dimethylamino)propyl]-4-[4-fluoro-2-[(1S,3S)-3-hydroxycyclohexyl]oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide;4-[4-fluoro-2-(4-hydroxycyclohexyl)oxyanilino]-5-methyl-N-(1,3-oxazol-5-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide;4-[4-fluoro-2-[(1S,3S)-3-hydroxycyclohexyl]oxyanilino]-5-methyl-N-(3-pyrrolidin-1-ylpropyl)thieno[2,3-d]pyrimidine-6-carboxamide;4-[4-fluoro-2-(4-methoxycyclohexyl)oxyanilino]-5-methyl-N-(3-pyrrolidin-1-ylpropyl)thieno[2,3-d]pyrimidine-6-carboxamide?

The InChIKey is BSTWLRBEXFUBLT-FBWRTNTFSA-N. The full InChI is InChI=1S/C28H36FN5O3S.C27H34FN5O3S.C25H32FN5O3S.C24H24FN5O4S/c1-18-24-26(33-22-11-6-19(29)16-23(22)37-21-9-7-20(36-2)8-10-21)31-17-32-28(24)38-25(18)27(35)30-12-5-15-34-13-3-4-14-34;1-17-23-25(32-21-9-8-18(28)14-22(21)36-20-7-4-6-19(34)15-20)30-16-31-27(23)37-24(17)26(35)29-10-5-13-33-11-2-3-12-33;1-15-21-23(28-14-29-25(21)35-22(15)24(33)27-10-5-11-31(2)3)30-19-9-8-16(26)12-20(19)34-18-7-4-6-17(32)13-18;1-13-20-22(28-11-29-24(20)35-21(13)23(32)27-10-17-9-26-12-33-17)30-18-7-2-14(25)8-19(18)34-16-5-3-15(31)4-6-16/h6,11,16-17,20-21H,3-5,7-10,12-15H2,1-2H3,(H,30,35)(H,31,32,33);8-9,14,16,19-20,34H,2-7,10-13,15H2,1H3,(H,29,35)(H,30,31,32);8-9,12,14,17-18,32H,4-7,10-11,13H2,1-3H3,(H,27,33)(H,28,29,30);2,7-9,11-12,15-16,31H,3-6,10H2,1H3,(H,27,32)(H,28,29,30)/t;19-,20-;17-,18-;/m.00./s1.

What are the key properties of N-[3-(dimethylamino)propyl]-4-[4-fluoro-2-[(1S,3S)-3-hydroxycyclohexyl]oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide;4-[4-fluoro-2-(4-hydroxycyclohexyl)oxyanilino]-5-methyl-N-(1,3-oxazol-5-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide;4-[4-fluoro-2-[(1S,3S)-3-hydroxycyclohexyl]oxyanilino]-5-methyl-N-(3-pyrrolidin-1-ylpropyl)thieno[2,3-d]pyrimidine-6-carboxamide;4-[4-fluoro-2-(4-methoxycyclohexyl)oxyanilino]-5-methyl-N-(3-pyrrolidin-1-ylpropyl)thieno[2,3-d]pyrimidine-6-carboxamide?

N-[3-(dimethylamino)propyl]-4-[4-fluoro-2-[(1S,3S)-3-hydroxycyclohexyl]oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide;4-[4-fluoro-2-(4-hydroxycyclohexyl)oxyanilino]-5-methyl-N-(1,3-oxazol-5-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide;4-[4-fluoro-2-[(1S,3S)-3-hydroxycyclohexyl]oxyanilino]-5-methyl-N-(3-pyrrolidin-1-ylpropyl)thieno[2,3-d]pyrimidine-6-carboxamide;4-[4-fluoro-2-(4-methoxycyclohexyl)oxyanilino]-5-methyl-N-(3-pyrrolidin-1-ylpropyl)thieno[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 2068.54 g/mol, XLogP of 18.94, 35 rotatable bonds, 11 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(dimethylamino)propyl]-4-[4-fluoro-2-[(1S,3S)-3-hydroxycyclohexyl]oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide;4-[4-fluoro-2-(4-hydroxycyclohexyl)oxyanilino]-5-methyl-N-(1,3-oxazol-5-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide;4-[4-fluoro-2-[(1S,3S)-3-hydroxycyclohexyl]oxyanilino]-5-methyl-N-(3-pyrrolidin-1-ylpropyl)thieno[2,3-d]pyrimidine-6-carboxamide;4-[4-fluoro-2-(4-methoxycyclohexyl)oxyanilino]-5-methyl-N-(3-pyrrolidin-1-ylpropyl)thieno[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 157450804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).