(2R,6S)-2,6-dimethyl-4-[6-[6-(1-methylpyrazol-4-yl)-3H-isoindol-1-yl]pyrimidin-4-yl]morpholine;3-[6-(4-ethylpiperazin-1-yl)pyrimidin-4-yl]-5-(1-methylpyrazol-4-yl)-1H-isoindole;3-[6-[4-(2-methoxyethoxy)piperidin-1-yl]pyrimidin-4-yl]-5-(1-methylpyrazol-4-yl)-1H-isoindole;(3S,4S)-4-methoxy-1-[6-(6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]pyrrolidin-3-ol;(2R)-2-methyl-4-[6-(6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]morpholine;3-[6-[6-(1-methylpyrazol-4-yl)-3H-isoindol-1-yl]pyrimidin-4-yl]-8-oxa-3-azabicyclo[3.2.1]octane

C130H147N33O9 — CID 158640876

About (2R,6S)-2,6-dimethyl-4-[6-[6-(1-methylpyrazol-4-yl)-3H-isoindol-1-yl]pyrimidin-4-yl]morpholine;3-[6-(4-ethylpiperazin-1-yl)pyrimidin-4-yl]-5-(1-methylpyrazol-4-yl)-1H-isoindole;3-[6-[4-(2-methoxyethoxy)piperidin-1-yl]pyrimidin-4-yl]-5-(1-methylpyrazol-4-yl)-1H-isoindole;(3S,4S)-4-methoxy-1-[6-(6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]pyrrolidin-3-ol;(2R)-2-methyl-4-[6-(6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]morpholine;3-[6-[6-(1-methylpyrazol-4-yl)-3H-isoindol-1-yl]pyrimidin-4-yl]-8-oxa-3-azabicyclo[3.2.1]octane

(2R,6S)-2,6-dimethyl-4-[6-[6-(1-methylpyrazol-4-yl)-3H-isoindol-1-yl]pyrimidin-4-yl]morpholine;3-[6-(4-ethylpiperazin-1-yl)pyrimidin-4-yl]-5-(1-methylpyrazol-4-yl)-1H-isoindole;3-[6-[4-(2-methoxyethoxy)piperidin-1-yl]pyrimidin-4-yl]-5-(1-methylpyrazol-4-yl)-1H-isoindole;(3S,4S)-4-methoxy-1-[6-(6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]pyrrolidin-3-ol;(2R)-2-methyl-4-[6-(6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]morpholine;3-[6-[6-(1-methylpyrazol-4-yl)-3H-isoindol-1-yl]pyrimidin-4-yl]-8-oxa-3-azabicyclo[3.2.1]octane (PubChem CID 158640876) has the molecular formula C130H147N33O9 and a molecular weight of 2315.83 g/mol. Its IUPAC name is (2R,6S)-2,6-dimethyl-4-[6-[6-(1-methylpyrazol-4-yl)-3H-isoindol-1-yl]pyrimidin-4-yl]morpholine;3-[6-(4-ethylpiperazin-1-yl)pyrimidin-4-yl]-5-(1-methylpyrazol-4-yl)-1H-isoindole;3-[6-[4-(2-methoxyethoxy)piperidin-1-yl]pyrimidin-4-yl]-5-(1-methylpyrazol-4-yl)-1H-isoindole;(3S,4S)-4-methoxy-1-[6-(6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]pyrrolidin-3-ol;(2R)-2-methyl-4-[6-(6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]morpholine;3-[6-[6-(1-methylpyrazol-4-yl)-3H-isoindol-1-yl]pyrimidin-4-yl]-8-oxa-3-azabicyclo[3.2.1]octane.

Molecular Properties

• Compound Name: (2R,6S)-2,6-dimethyl-4-[6-[6-(1-methylpyrazol-4-yl)-3H-isoindol-1-yl]pyrimidin-4-yl]morpholine;3-[6-(4-ethylpiperazin-1-yl)pyrimidin-4-yl]-5-(1-methylpyrazol-4-yl)-1H-isoindole;3-[6-[4-(2-methoxyethoxy)piperidin-1-yl]pyrimidin-4-yl]-5-(1-methylpyrazol-4-yl)-1H-isoindole;(3S,4S)-4-methoxy-1-[6-(6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]pyrrolidin-3-ol;(2R)-2-methyl-4-[6-(6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]morpholine;3-[6-[6-(1-methylpyrazol-4-yl)-3H-isoindol-1-yl]pyrimidin-4-yl]-8-oxa-3-azabicyclo[3.2.1]octane
• PubChem CID: 158640876
• Molecular Formula: C130H147N33O9
• Molecular Weight: 2315.83 g/mol
• Exact Mass: 2314.21
• IUPAC Name: (2R,6S)-2,6-dimethyl-4-[6-[6-(1-methylpyrazol-4-yl)-3H-isoindol-1-yl]pyrimidin-4-yl]morpholine;3-[6-(4-ethylpiperazin-1-yl)pyrimidin-4-yl]-5-(1-methylpyrazol-4-yl)-1H-isoindole;3-[6-[4-(2-methoxyethoxy)piperidin-1-yl]pyrimidin-4-yl]-5-(1-methylpyrazol-4-yl)-1H-isoindole;(3S,4S)-4-methoxy-1-[6-(6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]pyrrolidin-3-ol;(2R)-2-methyl-4-[6-(6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]morpholine;3-[6-[6-(1-methylpyrazol-4-yl)-3H-isoindol-1-yl]pyrimidin-4-yl]-8-oxa-3-azabicyclo[3.2.1]octane
• SMILES: CC(C)Oc1ccc2c(c1)C(c1cc(N3CCO[C@H](C)C3)ncn1)=NC2.CCN1CCN(c2cc(C3=NCc4ccc(-c5cnn(C)c5)cc43)ncn2)CC1.COCCOC1CCN(c2cc(C3=NCc4ccc(-c5cnn(C)c5)cc43)ncn2)CC1.CO[C@H]1CN(c2cc(C3=NCc4ccc(OC(C)C)cc43)ncn2)C[C@@H]1O.C[C@@H]1CN(c2cc(C3=NCc4ccc(-c5cnn(C)c5)cc43)ncn2)C[C@H](C)O1.Cn1cc(-c2ccc3c(c2)C(c2cc(N4CC5CCC(C4)O5)ncn2)=NC3)cn1
• InChI: InChI=1S/C24H28N6O2.C22H25N7.C22H22N6O.C22H24N6O.C20H24N4O3.C20H24N4O2/c1-29-15-19(14-28-29)17-3-4-18-13-25-24(21(18)11-17)22-12-23(27-16-26-22)30-7-5-20(6-8-30)32-10-9-31-2;1-3-28-6-8-29(9-7-28)21-11-20(24-15-25-21)22-19-10-16(4-5-17(19)12-23-22)18-13-26-27(2)14-18;1-27-10-16(9-26-27)14-2-3-15-8-23-22(19(15)6-14)20-7-21(25-13-24-20)28-11-17-4-5-18(12-28)29-17;1-14-10-28(11-15(2)29-14)21-7-20(24-13-25-21)22-19-6-16(4-5-17(19)8-23-22)18-9-26-27(3)12-18;1-12(2)27-14-5-4-13-8-21-20(15(13)6-14)16-7-19(23-11-22-16)24-9-17(25)18(10-24)26-3;1-13(2)26-16-5-4-15-10-21-20(17(15)8-16)18-9-19(23-12-22-18)24-6-7-25-14(3)11-24/h3-4,11-12,14-16,20H,5-10,13H2,1-2H3;4-5,10-11,13-15H,3,6-9,12H2,1-2H3;2-3,6-7,9-10,13,17-18H,4-5,8,11-12H2,1H3;4-7,9,12-15H,8,10-11H2,1-3H3;4-7,11-12,17-18,25H,8-10H2,1-3H3;4-5,8-9,12-14H,6-7,10-11H2,1-3H3/t;;;14-,15+;17-,18-;14-/m....01/s1
• InChIKey: IAJDDSFVSNGMLA-NVBPCIIOSA-N
• XLogP: 15.32
• TPSA: 416.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 42
• Rotatable Bonds: 26
• Heavy Atoms: 172
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2315.83
LogP ≤ 5	15.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	42

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,6S)-2,6-dimethyl-4-[6-[6-(1-methylpyrazol-4-yl)-3H-isoindol-1-yl]pyrimidin-4-yl]morpholine;3-[6-(4-ethylpiperazin-1-yl)pyrimidin-4-yl]-5-(1-methylpyrazol-4-yl)-1H-isoindole;3-[6-[4-(2-methoxyethoxy)piperidin-1-yl]pyrimidin-4-yl]-5-(1-methylpyrazol-4-yl)-1H-isoindole;(3S,4S)-4-methoxy-1-[6-(6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]pyrrolidin-3-ol;(2R)-2-methyl-4-[6-(6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]morpholine;3-[6-[6-(1-methylpyrazol-4-yl)-3H-isoindol-1-yl]pyrimidin-4-yl]-8-oxa-3-azabicyclo[3.2.1]octane?

The IUPAC name of (2R,6S)-2,6-dimethyl-4-[6-[6-(1-methylpyrazol-4-yl)-3H-isoindol-1-yl]pyrimidin-4-yl]morpholine;3-[6-(4-ethylpiperazin-1-yl)pyrimidin-4-yl]-5-(1-methylpyrazol-4-yl)-1H-isoindole;3-[6-[4-(2-methoxyethoxy)piperidin-1-yl]pyrimidin-4-yl]-5-(1-methylpyrazol-4-yl)-1H-isoindole;(3S,4S)-4-methoxy-1-[6-(6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]pyrrolidin-3-ol;(2R)-2-methyl-4-[6-(6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]morpholine;3-[6-[6-(1-methylpyrazol-4-yl)-3H-isoindol-1-yl]pyrimidin-4-yl]-8-oxa-3-azabicyclo[3.2.1]octane (CID 158640876) is (2R,6S)-2,6-dimethyl-4-[6-[6-(1-methylpyrazol-4-yl)-3H-isoindol-1-yl]pyrimidin-4-yl]morpholine;3-[6-(4-ethylpiperazin-1-yl)pyrimidin-4-yl]-5-(1-methylpyrazol-4-yl)-1H-isoindole;3-[6-[4-(2-methoxyethoxy)piperidin-1-yl]pyrimidin-4-yl]-5-(1-methylpyrazol-4-yl)-1H-isoindole;(3S,4S)-4-methoxy-1-[6-(6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]pyrrolidin-3-ol;(2R)-2-methyl-4-[6-(6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]morpholine;3-[6-[6-(1-methylpyrazol-4-yl)-3H-isoindol-1-yl]pyrimidin-4-yl]-8-oxa-3-azabicyclo[3.2.1]octane.

What is the SMILES notation for (2R,6S)-2,6-dimethyl-4-[6-[6-(1-methylpyrazol-4-yl)-3H-isoindol-1-yl]pyrimidin-4-yl]morpholine;3-[6-(4-ethylpiperazin-1-yl)pyrimidin-4-yl]-5-(1-methylpyrazol-4-yl)-1H-isoindole;3-[6-[4-(2-methoxyethoxy)piperidin-1-yl]pyrimidin-4-yl]-5-(1-methylpyrazol-4-yl)-1H-isoindole;(3S,4S)-4-methoxy-1-[6-(6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]pyrrolidin-3-ol;(2R)-2-methyl-4-[6-(6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]morpholine;3-[6-[6-(1-methylpyrazol-4-yl)-3H-isoindol-1-yl]pyrimidin-4-yl]-8-oxa-3-azabicyclo[3.2.1]octane?

The canonical SMILES for (2R,6S)-2,6-dimethyl-4-[6-[6-(1-methylpyrazol-4-yl)-3H-isoindol-1-yl]pyrimidin-4-yl]morpholine;3-[6-(4-ethylpiperazin-1-yl)pyrimidin-4-yl]-5-(1-methylpyrazol-4-yl)-1H-isoindole;3-[6-[4-(2-methoxyethoxy)piperidin-1-yl]pyrimidin-4-yl]-5-(1-methylpyrazol-4-yl)-1H-isoindole;(3S,4S)-4-methoxy-1-[6-(6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]pyrrolidin-3-ol;(2R)-2-methyl-4-[6-(6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]morpholine;3-[6-[6-(1-methylpyrazol-4-yl)-3H-isoindol-1-yl]pyrimidin-4-yl]-8-oxa-3-azabicyclo[3.2.1]octane is CC(C)Oc1ccc2c(c1)C(c1cc(N3CCO[C@H](C)C3)ncn1)=NC2.CCN1CCN(c2cc(C3=NCc4ccc(-c5cnn(C)c5)cc43)ncn2)CC1.COCCOC1CCN(c2cc(C3=NCc4ccc(-c5cnn(C)c5)cc43)ncn2)CC1.CO[C@H]1CN(c2cc(C3=NCc4ccc(OC(C)C)cc43)ncn2)C[C@@H]1O.C[C@@H]1CN(c2cc(C3=NCc4ccc(-c5cnn(C)c5)cc43)ncn2)C[C@H](C)O1.Cn1cc(-c2ccc3c(c2)C(c2cc(N4CC5CCC(C4)O5)ncn2)=NC3)cn1.

What is the InChIKey of (2R,6S)-2,6-dimethyl-4-[6-[6-(1-methylpyrazol-4-yl)-3H-isoindol-1-yl]pyrimidin-4-yl]morpholine;3-[6-(4-ethylpiperazin-1-yl)pyrimidin-4-yl]-5-(1-methylpyrazol-4-yl)-1H-isoindole;3-[6-[4-(2-methoxyethoxy)piperidin-1-yl]pyrimidin-4-yl]-5-(1-methylpyrazol-4-yl)-1H-isoindole;(3S,4S)-4-methoxy-1-[6-(6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]pyrrolidin-3-ol;(2R)-2-methyl-4-[6-(6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]morpholine;3-[6-[6-(1-methylpyrazol-4-yl)-3H-isoindol-1-yl]pyrimidin-4-yl]-8-oxa-3-azabicyclo[3.2.1]octane?

The InChIKey is IAJDDSFVSNGMLA-NVBPCIIOSA-N. The full InChI is InChI=1S/C24H28N6O2.C22H25N7.C22H22N6O.C22H24N6O.C20H24N4O3.C20H24N4O2/c1-29-15-19(14-28-29)17-3-4-18-13-25-24(21(18)11-17)22-12-23(27-16-26-22)30-7-5-20(6-8-30)32-10-9-31-2;1-3-28-6-8-29(9-7-28)21-11-20(24-15-25-21)22-19-10-16(4-5-17(19)12-23-22)18-13-26-27(2)14-18;1-27-10-16(9-26-27)14-2-3-15-8-23-22(19(15)6-14)20-7-21(25-13-24-20)28-11-17-4-5-18(12-28)29-17;1-14-10-28(11-15(2)29-14)21-7-20(24-13-25-21)22-19-6-16(4-5-17(19)8-23-22)18-9-26-27(3)12-18;1-12(2)27-14-5-4-13-8-21-20(15(13)6-14)16-7-19(23-11-22-16)24-9-17(25)18(10-24)26-3;1-13(2)26-16-5-4-15-10-21-20(17(15)8-16)18-9-19(23-12-22-18)24-6-7-25-14(3)11-24/h3-4,11-12,14-16,20H,5-10,13H2,1-2H3;4-5,10-11,13-15H,3,6-9,12H2,1-2H3;2-3,6-7,9-10,13,17-18H,4-5,8,11-12H2,1H3;4-7,9,12-15H,8,10-11H2,1-3H3;4-7,11-12,17-18,25H,8-10H2,1-3H3;4-5,8-9,12-14H,6-7,10-11H2,1-3H3/t;;;14-,15+;17-,18-;14-/m....01/s1.

What are the key properties of (2R,6S)-2,6-dimethyl-4-[6-[6-(1-methylpyrazol-4-yl)-3H-isoindol-1-yl]pyrimidin-4-yl]morpholine;3-[6-(4-ethylpiperazin-1-yl)pyrimidin-4-yl]-5-(1-methylpyrazol-4-yl)-1H-isoindole;3-[6-[4-(2-methoxyethoxy)piperidin-1-yl]pyrimidin-4-yl]-5-(1-methylpyrazol-4-yl)-1H-isoindole;(3S,4S)-4-methoxy-1-[6-(6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]pyrrolidin-3-ol;(2R)-2-methyl-4-[6-(6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]morpholine;3-[6-[6-(1-methylpyrazol-4-yl)-3H-isoindol-1-yl]pyrimidin-4-yl]-8-oxa-3-azabicyclo[3.2.1]octane?

(2R,6S)-2,6-dimethyl-4-[6-[6-(1-methylpyrazol-4-yl)-3H-isoindol-1-yl]pyrimidin-4-yl]morpholine;3-[6-(4-ethylpiperazin-1-yl)pyrimidin-4-yl]-5-(1-methylpyrazol-4-yl)-1H-isoindole;3-[6-[4-(2-methoxyethoxy)piperidin-1-yl]pyrimidin-4-yl]-5-(1-methylpyrazol-4-yl)-1H-isoindole;(3S,4S)-4-methoxy-1-[6-(6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]pyrrolidin-3-ol;(2R)-2-methyl-4-[6-(6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]morpholine;3-[6-[6-(1-methylpyrazol-4-yl)-3H-isoindol-1-yl]pyrimidin-4-yl]-8-oxa-3-azabicyclo[3.2.1]octane has a molecular weight of 2315.83 g/mol, XLogP of 15.32, 26 rotatable bonds, 1 hydrogen bond donors, and 42 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,6S)-2,6-dimethyl-4-[6-[6-(1-methylpyrazol-4-yl)-3H-isoindol-1-yl]pyrimidin-4-yl]morpholine;3-[6-(4-ethylpiperazin-1-yl)pyrimidin-4-yl]-5-(1-methylpyrazol-4-yl)-1H-isoindole;3-[6-[4-(2-methoxyethoxy)piperidin-1-yl]pyrimidin-4-yl]-5-(1-methylpyrazol-4-yl)-1H-isoindole;(3S,4S)-4-methoxy-1-[6-(6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]pyrrolidin-3-ol;(2R)-2-methyl-4-[6-(6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]morpholine;3-[6-[6-(1-methylpyrazol-4-yl)-3H-isoindol-1-yl]pyrimidin-4-yl]-8-oxa-3-azabicyclo[3.2.1]octane is sourced from PubChem (CID 158640876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).