4-[2-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-ylmethyl)-5-(1H-inden-4-yl)-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]morpholine;1-[[9-ethyl-2-(1H-inden-4-yl)-6-morpholin-4-ylpurin-8-yl]methyl]-N,N-dimethylpiperidin-4-amine;6-(6-fluoro-1H-inden-4-yl)-2-morpholin-4-yl-N-(2-pyridin-3-ylethyl)pyrimidin-4-amine;3-[4-(6-fluoro-1H-inden-4-yl)-6-morpholin-4-ylpyrimidin-2-yl]-1-pyridin-3-ylpropan-1-one;4-[2-(1H-inden-4-yl)-6-[(4-methylpiperazin-1-yl)methyl]quinazolin-4-yl]morpholine

C129H143F2N27O6S — CID 158578989

About 4-[2-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-ylmethyl)-5-(1H-inden-4-yl)-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]morpholine;1-[[9-ethyl-2-(1H-inden-4-yl)-6-morpholin-4-ylpurin-8-yl]methyl]-N,N-dimethylpiperidin-4-amine;6-(6-fluoro-1H-inden-4-yl)-2-morpholin-4-yl-N-(2-pyridin-3-ylethyl)pyrimidin-4-amine;3-[4-(6-fluoro-1H-inden-4-yl)-6-morpholin-4-ylpyrimidin-2-yl]-1-pyridin-3-ylpropan-1-one;4-[2-(1H-inden-4-yl)-6-[(4-methylpiperazin-1-yl)methyl]quinazolin-4-yl]morpholine

4-[2-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-ylmethyl)-5-(1H-inden-4-yl)-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]morpholine;1-[[9-ethyl-2-(1H-inden-4-yl)-6-morpholin-4-ylpurin-8-yl]methyl]-N,N-dimethylpiperidin-4-amine;6-(6-fluoro-1H-inden-4-yl)-2-morpholin-4-yl-N-(2-pyridin-3-ylethyl)pyrimidin-4-amine;3-[4-(6-fluoro-1H-inden-4-yl)-6-morpholin-4-ylpyrimidin-2-yl]-1-pyridin-3-ylpropan-1-one;4-[2-(1H-inden-4-yl)-6-[(4-methylpiperazin-1-yl)methyl]quinazolin-4-yl]morpholine (PubChem CID 158578989) has the molecular formula C129H143F2N27O6S and a molecular weight of 2237.81 g/mol. Its IUPAC name is 4-[2-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-ylmethyl)-5-(1H-inden-4-yl)-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]morpholine;1-[[9-ethyl-2-(1H-inden-4-yl)-6-morpholin-4-ylpurin-8-yl]methyl]-N,N-dimethylpiperidin-4-amine;6-(6-fluoro-1H-inden-4-yl)-2-morpholin-4-yl-N-(2-pyridin-3-ylethyl)pyrimidin-4-amine;3-[4-(6-fluoro-1H-inden-4-yl)-6-morpholin-4-ylpyrimidin-2-yl]-1-pyridin-3-ylpropan-1-one;4-[2-(1H-inden-4-yl)-6-[(4-methylpiperazin-1-yl)methyl]quinazolin-4-yl]morpholine.

Molecular Properties

• Compound Name: 4-[2-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-ylmethyl)-5-(1H-inden-4-yl)-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]morpholine;1-[[9-ethyl-2-(1H-inden-4-yl)-6-morpholin-4-ylpurin-8-yl]methyl]-N,N-dimethylpiperidin-4-amine;6-(6-fluoro-1H-inden-4-yl)-2-morpholin-4-yl-N-(2-pyridin-3-ylethyl)pyrimidin-4-amine;3-[4-(6-fluoro-1H-inden-4-yl)-6-morpholin-4-ylpyrimidin-2-yl]-1-pyridin-3-ylpropan-1-one;4-[2-(1H-inden-4-yl)-6-[(4-methylpiperazin-1-yl)methyl]quinazolin-4-yl]morpholine
• PubChem CID: 158578989
• Molecular Formula: C129H143F2N27O6S
• Molecular Weight: 2237.81 g/mol
• Exact Mass: 2236.14
• IUPAC Name: 4-[2-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-ylmethyl)-5-(1H-inden-4-yl)-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]morpholine;1-[[9-ethyl-2-(1H-inden-4-yl)-6-morpholin-4-ylpurin-8-yl]methyl]-N,N-dimethylpiperidin-4-amine;6-(6-fluoro-1H-inden-4-yl)-2-morpholin-4-yl-N-(2-pyridin-3-ylethyl)pyrimidin-4-amine;3-[4-(6-fluoro-1H-inden-4-yl)-6-morpholin-4-ylpyrimidin-2-yl]-1-pyridin-3-ylpropan-1-one;4-[2-(1H-inden-4-yl)-6-[(4-methylpiperazin-1-yl)methyl]quinazolin-4-yl]morpholine
• SMILES: C1=Cc2c(cccc2-c2nc(N3CCOCC3)c3sc(CN4CC5CNCC5C4)nc3n2)C1.CCn1c(CN2CCC(N(C)C)CC2)nc2c(N3CCOCC3)nc(-c3cccc4c3C=CC4)nc21.CN1CCN(Cc2ccc3nc(-c4cccc5c4C=CC5)nc(N4CCOCC4)c3c2)CC1.Fc1cc2c(c(-c3cc(NCCc4cccnc4)nc(N4CCOCC4)n3)c1)C=CC2.O=C(CCc1nc(-c2cc(F)cc3c2C=CC3)cc(N2CCOCC2)n1)c1cccnc1
• InChI: InChI=1S/C28H37N7O.C27H31N5O.C25H23FN4O2.C25H28N6OS.C24H24FN5O/c1-4-35-24(19-33-13-11-21(12-14-33)32(2)3)29-25-27(34-15-17-36-18-16-34)30-26(31-28(25)35)23-10-6-8-20-7-5-9-22(20)23;1-30-10-12-31(13-11-30)19-20-8-9-25-24(18-20)27(32-14-16-33-17-15-32)29-26(28-25)23-7-3-5-21-4-2-6-22(21)23;26-19-13-17-3-1-5-20(17)21(14-19)22-15-25(30-9-11-32-12-10-30)29-24(28-22)7-6-23(31)18-4-2-8-27-16-18;1-3-16-4-2-6-20(19(16)5-1)23-28-24-22(25(29-23)31-7-9-32-10-8-31)33-21(27-24)15-30-13-17-11-26-12-18(17)14-30;25-19-13-18-4-1-5-20(18)21(14-19)22-15-23(27-8-6-17-3-2-7-26-16-17)29-24(28-22)30-9-11-31-12-10-30/h5-6,8-10,21H,4,7,11-19H2,1-3H3;2-3,5-9,18H,4,10-17,19H2,1H3;1-2,4-5,8,13-16H,3,6-7,9-12H2;1-2,4-6,17-18,26H,3,7-15H2;1-3,5,7,13-16H,4,6,8-12H2,(H,27,28,29)
• InChIKey: HTABGCMRGZEGMJ-UHFFFAOYSA-N
• XLogP: 17.34
• TPSA: 305.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 34
• Rotatable Bonds: 26
• Heavy Atoms: 165
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2237.81
LogP ≤ 5	17.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	34

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-ylmethyl)-5-(1H-inden-4-yl)-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]morpholine;1-[[9-ethyl-2-(1H-inden-4-yl)-6-morpholin-4-ylpurin-8-yl]methyl]-N,N-dimethylpiperidin-4-amine;6-(6-fluoro-1H-inden-4-yl)-2-morpholin-4-yl-N-(2-pyridin-3-ylethyl)pyrimidin-4-amine;3-[4-(6-fluoro-1H-inden-4-yl)-6-morpholin-4-ylpyrimidin-2-yl]-1-pyridin-3-ylpropan-1-one;4-[2-(1H-inden-4-yl)-6-[(4-methylpiperazin-1-yl)methyl]quinazolin-4-yl]morpholine?

The IUPAC name of 4-[2-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-ylmethyl)-5-(1H-inden-4-yl)-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]morpholine;1-[[9-ethyl-2-(1H-inden-4-yl)-6-morpholin-4-ylpurin-8-yl]methyl]-N,N-dimethylpiperidin-4-amine;6-(6-fluoro-1H-inden-4-yl)-2-morpholin-4-yl-N-(2-pyridin-3-ylethyl)pyrimidin-4-amine;3-[4-(6-fluoro-1H-inden-4-yl)-6-morpholin-4-ylpyrimidin-2-yl]-1-pyridin-3-ylpropan-1-one;4-[2-(1H-inden-4-yl)-6-[(4-methylpiperazin-1-yl)methyl]quinazolin-4-yl]morpholine (CID 158578989) is 4-[2-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-ylmethyl)-5-(1H-inden-4-yl)-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]morpholine;1-[[9-ethyl-2-(1H-inden-4-yl)-6-morpholin-4-ylpurin-8-yl]methyl]-N,N-dimethylpiperidin-4-amine;6-(6-fluoro-1H-inden-4-yl)-2-morpholin-4-yl-N-(2-pyridin-3-ylethyl)pyrimidin-4-amine;3-[4-(6-fluoro-1H-inden-4-yl)-6-morpholin-4-ylpyrimidin-2-yl]-1-pyridin-3-ylpropan-1-one;4-[2-(1H-inden-4-yl)-6-[(4-methylpiperazin-1-yl)methyl]quinazolin-4-yl]morpholine.

What is the SMILES notation for 4-[2-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-ylmethyl)-5-(1H-inden-4-yl)-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]morpholine;1-[[9-ethyl-2-(1H-inden-4-yl)-6-morpholin-4-ylpurin-8-yl]methyl]-N,N-dimethylpiperidin-4-amine;6-(6-fluoro-1H-inden-4-yl)-2-morpholin-4-yl-N-(2-pyridin-3-ylethyl)pyrimidin-4-amine;3-[4-(6-fluoro-1H-inden-4-yl)-6-morpholin-4-ylpyrimidin-2-yl]-1-pyridin-3-ylpropan-1-one;4-[2-(1H-inden-4-yl)-6-[(4-methylpiperazin-1-yl)methyl]quinazolin-4-yl]morpholine?

The canonical SMILES for 4-[2-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-ylmethyl)-5-(1H-inden-4-yl)-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]morpholine;1-[[9-ethyl-2-(1H-inden-4-yl)-6-morpholin-4-ylpurin-8-yl]methyl]-N,N-dimethylpiperidin-4-amine;6-(6-fluoro-1H-inden-4-yl)-2-morpholin-4-yl-N-(2-pyridin-3-ylethyl)pyrimidin-4-amine;3-[4-(6-fluoro-1H-inden-4-yl)-6-morpholin-4-ylpyrimidin-2-yl]-1-pyridin-3-ylpropan-1-one;4-[2-(1H-inden-4-yl)-6-[(4-methylpiperazin-1-yl)methyl]quinazolin-4-yl]morpholine is C1=Cc2c(cccc2-c2nc(N3CCOCC3)c3sc(CN4CC5CNCC5C4)nc3n2)C1.CCn1c(CN2CCC(N(C)C)CC2)nc2c(N3CCOCC3)nc(-c3cccc4c3C=CC4)nc21.CN1CCN(Cc2ccc3nc(-c4cccc5c4C=CC5)nc(N4CCOCC4)c3c2)CC1.Fc1cc2c(c(-c3cc(NCCc4cccnc4)nc(N4CCOCC4)n3)c1)C=CC2.O=C(CCc1nc(-c2cc(F)cc3c2C=CC3)cc(N2CCOCC2)n1)c1cccnc1.

What is the InChIKey of 4-[2-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-ylmethyl)-5-(1H-inden-4-yl)-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]morpholine;1-[[9-ethyl-2-(1H-inden-4-yl)-6-morpholin-4-ylpurin-8-yl]methyl]-N,N-dimethylpiperidin-4-amine;6-(6-fluoro-1H-inden-4-yl)-2-morpholin-4-yl-N-(2-pyridin-3-ylethyl)pyrimidin-4-amine;3-[4-(6-fluoro-1H-inden-4-yl)-6-morpholin-4-ylpyrimidin-2-yl]-1-pyridin-3-ylpropan-1-one;4-[2-(1H-inden-4-yl)-6-[(4-methylpiperazin-1-yl)methyl]quinazolin-4-yl]morpholine?

The InChIKey is HTABGCMRGZEGMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N7O.C27H31N5O.C25H23FN4O2.C25H28N6OS.C24H24FN5O/c1-4-35-24(19-33-13-11-21(12-14-33)32(2)3)29-25-27(34-15-17-36-18-16-34)30-26(31-28(25)35)23-10-6-8-20-7-5-9-22(20)23;1-30-10-12-31(13-11-30)19-20-8-9-25-24(18-20)27(32-14-16-33-17-15-32)29-26(28-25)23-7-3-5-21-4-2-6-22(21)23;26-19-13-17-3-1-5-20(17)21(14-19)22-15-25(30-9-11-32-12-10-30)29-24(28-22)7-6-23(31)18-4-2-8-27-16-18;1-3-16-4-2-6-20(19(16)5-1)23-28-24-22(25(29-23)31-7-9-32-10-8-31)33-21(27-24)15-30-13-17-11-26-12-18(17)14-30;25-19-13-18-4-1-5-20(18)21(14-19)22-15-23(27-8-6-17-3-2-7-26-16-17)29-24(28-22)30-9-11-31-12-10-30/h5-6,8-10,21H,4,7,11-19H2,1-3H3;2-3,5-9,18H,4,10-17,19H2,1H3;1-2,4-5,8,13-16H,3,6-7,9-12H2;1-2,4-6,17-18,26H,3,7-15H2;1-3,5,7,13-16H,4,6,8-12H2,(H,27,28,29).

What are the key properties of 4-[2-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-ylmethyl)-5-(1H-inden-4-yl)-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]morpholine;1-[[9-ethyl-2-(1H-inden-4-yl)-6-morpholin-4-ylpurin-8-yl]methyl]-N,N-dimethylpiperidin-4-amine;6-(6-fluoro-1H-inden-4-yl)-2-morpholin-4-yl-N-(2-pyridin-3-ylethyl)pyrimidin-4-amine;3-[4-(6-fluoro-1H-inden-4-yl)-6-morpholin-4-ylpyrimidin-2-yl]-1-pyridin-3-ylpropan-1-one;4-[2-(1H-inden-4-yl)-6-[(4-methylpiperazin-1-yl)methyl]quinazolin-4-yl]morpholine?

4-[2-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-ylmethyl)-5-(1H-inden-4-yl)-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]morpholine;1-[[9-ethyl-2-(1H-inden-4-yl)-6-morpholin-4-ylpurin-8-yl]methyl]-N,N-dimethylpiperidin-4-amine;6-(6-fluoro-1H-inden-4-yl)-2-morpholin-4-yl-N-(2-pyridin-3-ylethyl)pyrimidin-4-amine;3-[4-(6-fluoro-1H-inden-4-yl)-6-morpholin-4-ylpyrimidin-2-yl]-1-pyridin-3-ylpropan-1-one;4-[2-(1H-inden-4-yl)-6-[(4-methylpiperazin-1-yl)methyl]quinazolin-4-yl]morpholine has a molecular weight of 2237.81 g/mol, XLogP of 17.34, 26 rotatable bonds, 2 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-ylmethyl)-5-(1H-inden-4-yl)-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]morpholine;1-[[9-ethyl-2-(1H-inden-4-yl)-6-morpholin-4-ylpurin-8-yl]methyl]-N,N-dimethylpiperidin-4-amine;6-(6-fluoro-1H-inden-4-yl)-2-morpholin-4-yl-N-(2-pyridin-3-ylethyl)pyrimidin-4-amine;3-[4-(6-fluoro-1H-inden-4-yl)-6-morpholin-4-ylpyrimidin-2-yl]-1-pyridin-3-ylpropan-1-one;4-[2-(1H-inden-4-yl)-6-[(4-methylpiperazin-1-yl)methyl]quinazolin-4-yl]morpholine is sourced from PubChem (CID 158578989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).