3-[6-[(3S,4S)-3,4-difluoropyrrolidin-1-yl]pyrimidin-4-yl]-5-propan-2-yloxy-1H-isoindole;(3S,4S)-4-(dimethylamino)-1-[6-(6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]pyrrolidin-3-ol;(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-(4-methylsulfonyl-1,4-diazepan-1-yl)pyrimidin-4-yl]-5-propan-2-yloxy-1H-isoindole;5-propan-2-yloxy-3-[6-(3-pyrazol-1-ylazetidin-1-yl)pyrimidin-4-yl]-1H-isoindole

C122H144F2N28O12S — CID 161429913

About 3-[6-[(3S,4S)-3,4-difluoropyrrolidin-1-yl]pyrimidin-4-yl]-5-propan-2-yloxy-1H-isoindole;(3S,4S)-4-(dimethylamino)-1-[6-(6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]pyrrolidin-3-ol;(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-(4-methylsulfonyl-1,4-diazepan-1-yl)pyrimidin-4-yl]-5-propan-2-yloxy-1H-isoindole;5-propan-2-yloxy-3-[6-(3-pyrazol-1-ylazetidin-1-yl)pyrimidin-4-yl]-1H-isoindole

3-[6-[(3S,4S)-3,4-difluoropyrrolidin-1-yl]pyrimidin-4-yl]-5-propan-2-yloxy-1H-isoindole;(3S,4S)-4-(dimethylamino)-1-[6-(6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]pyrrolidin-3-ol;(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-(4-methylsulfonyl-1,4-diazepan-1-yl)pyrimidin-4-yl]-5-propan-2-yloxy-1H-isoindole;5-propan-2-yloxy-3-[6-(3-pyrazol-1-ylazetidin-1-yl)pyrimidin-4-yl]-1H-isoindole (PubChem CID 161429913) has the molecular formula C122H144F2N28O12S and a molecular weight of 2264.74 g/mol. Its IUPAC name is 3-[6-[(3S,4S)-3,4-difluoropyrrolidin-1-yl]pyrimidin-4-yl]-5-propan-2-yloxy-1H-isoindole;(3S,4S)-4-(dimethylamino)-1-[6-(6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]pyrrolidin-3-ol;(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-(4-methylsulfonyl-1,4-diazepan-1-yl)pyrimidin-4-yl]-5-propan-2-yloxy-1H-isoindole;5-propan-2-yloxy-3-[6-(3-pyrazol-1-ylazetidin-1-yl)pyrimidin-4-yl]-1H-isoindole.

Molecular Properties

• Compound Name: 3-[6-[(3S,4S)-3,4-difluoropyrrolidin-1-yl]pyrimidin-4-yl]-5-propan-2-yloxy-1H-isoindole;(3S,4S)-4-(dimethylamino)-1-[6-(6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]pyrrolidin-3-ol;(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-(4-methylsulfonyl-1,4-diazepan-1-yl)pyrimidin-4-yl]-5-propan-2-yloxy-1H-isoindole;5-propan-2-yloxy-3-[6-(3-pyrazol-1-ylazetidin-1-yl)pyrimidin-4-yl]-1H-isoindole
• PubChem CID: 161429913
• Molecular Formula: C122H144F2N28O12S
• Molecular Weight: 2264.74 g/mol
• Exact Mass: 2263.12
• IUPAC Name: 3-[6-[(3S,4S)-3,4-difluoropyrrolidin-1-yl]pyrimidin-4-yl]-5-propan-2-yloxy-1H-isoindole;(3S,4S)-4-(dimethylamino)-1-[6-(6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]pyrrolidin-3-ol;(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-(4-methylsulfonyl-1,4-diazepan-1-yl)pyrimidin-4-yl]-5-propan-2-yloxy-1H-isoindole;5-propan-2-yloxy-3-[6-(3-pyrazol-1-ylazetidin-1-yl)pyrimidin-4-yl]-1H-isoindole
• SMILES: CC(C)Oc1ccc2c(c1)C(c1cc(N3CC(n4cccn4)C3)ncn1)=NC2.CC(C)Oc1ccc2c(c1)C(c1cc(N3CCCN(S(C)(=O)=O)CC3)ncn1)=NC2.CC(C)Oc1ccc2c(c1)C(c1cc(N3CCO[C@H](C)C3)ncn1)=NC2.CC(C)Oc1ccc2c(c1)C(c1cc(N3C[C@H](F)[C@@H](F)C3)ncn1)=NC2.CC(C)Oc1ccc2c(c1)C(c1cc(N3C[C@H](O)[C@@H](N(C)C)C3)ncn1)=NC2.CO[C@H]1CN(c2cc(C3=NCc4ccc(OC(C)C)cc43)ncn2)C[C@@H]1O
• InChI: InChI=1S/C21H22N6O.C21H27N5O3S.C21H27N5O2.C20H24N4O3.C20H24N4O2.C19H20F2N4O/c1-14(2)28-17-5-4-15-10-22-21(18(15)8-17)19-9-20(24-13-23-19)26-11-16(12-26)27-7-3-6-25-27;1-15(2)29-17-6-5-16-13-22-21(18(16)11-17)19-12-20(24-14-23-19)25-7-4-8-26(10-9-25)30(3,27)28;1-13(2)28-15-6-5-14-9-22-21(16(14)7-15)17-8-20(24-12-23-17)26-10-18(25(3)4)19(27)11-26;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;1-11(2)26-13-4-3-12-7-22-19(14(12)5-13)17-6-18(24-10-23-17)25-8-15(20)16(21)9-25/h3-9,13-14,16H,10-12H2,1-2H3;5-6,11-12,14-15H,4,7-10,13H2,1-3H3;5-8,12-13,18-19,27H,9-11H2,1-4H3;4-7,11-12,17-18,25H,8-10H2,1-3H3;4-5,8-9,12-14H,6-7,10-11H2,1-3H3;3-6,10-11,15-16H,7-9H2,1-2H3/t;;18-,19-;17-,18-;14-;15-,16-/m..0010/s1
• InChIKey: VXWHJXUPCUHPAM-PKBZGELQSA-N
• XLogP: 14.45
• TPSA: 421.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 39
• Rotatable Bonds: 28
• Heavy Atoms: 165
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2264.74
LogP ≤ 5	14.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	39

Frequently Asked Questions

What is the IUPAC name of 3-[6-[(3S,4S)-3,4-difluoropyrrolidin-1-yl]pyrimidin-4-yl]-5-propan-2-yloxy-1H-isoindole;(3S,4S)-4-(dimethylamino)-1-[6-(6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]pyrrolidin-3-ol;(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-(4-methylsulfonyl-1,4-diazepan-1-yl)pyrimidin-4-yl]-5-propan-2-yloxy-1H-isoindole;5-propan-2-yloxy-3-[6-(3-pyrazol-1-ylazetidin-1-yl)pyrimidin-4-yl]-1H-isoindole?

The IUPAC name of 3-[6-[(3S,4S)-3,4-difluoropyrrolidin-1-yl]pyrimidin-4-yl]-5-propan-2-yloxy-1H-isoindole;(3S,4S)-4-(dimethylamino)-1-[6-(6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]pyrrolidin-3-ol;(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-(4-methylsulfonyl-1,4-diazepan-1-yl)pyrimidin-4-yl]-5-propan-2-yloxy-1H-isoindole;5-propan-2-yloxy-3-[6-(3-pyrazol-1-ylazetidin-1-yl)pyrimidin-4-yl]-1H-isoindole (CID 161429913) is 3-[6-[(3S,4S)-3,4-difluoropyrrolidin-1-yl]pyrimidin-4-yl]-5-propan-2-yloxy-1H-isoindole;(3S,4S)-4-(dimethylamino)-1-[6-(6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]pyrrolidin-3-ol;(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-(4-methylsulfonyl-1,4-diazepan-1-yl)pyrimidin-4-yl]-5-propan-2-yloxy-1H-isoindole;5-propan-2-yloxy-3-[6-(3-pyrazol-1-ylazetidin-1-yl)pyrimidin-4-yl]-1H-isoindole.

What is the SMILES notation for 3-[6-[(3S,4S)-3,4-difluoropyrrolidin-1-yl]pyrimidin-4-yl]-5-propan-2-yloxy-1H-isoindole;(3S,4S)-4-(dimethylamino)-1-[6-(6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]pyrrolidin-3-ol;(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-(4-methylsulfonyl-1,4-diazepan-1-yl)pyrimidin-4-yl]-5-propan-2-yloxy-1H-isoindole;5-propan-2-yloxy-3-[6-(3-pyrazol-1-ylazetidin-1-yl)pyrimidin-4-yl]-1H-isoindole?

The canonical SMILES for 3-[6-[(3S,4S)-3,4-difluoropyrrolidin-1-yl]pyrimidin-4-yl]-5-propan-2-yloxy-1H-isoindole;(3S,4S)-4-(dimethylamino)-1-[6-(6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]pyrrolidin-3-ol;(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-(4-methylsulfonyl-1,4-diazepan-1-yl)pyrimidin-4-yl]-5-propan-2-yloxy-1H-isoindole;5-propan-2-yloxy-3-[6-(3-pyrazol-1-ylazetidin-1-yl)pyrimidin-4-yl]-1H-isoindole is CC(C)Oc1ccc2c(c1)C(c1cc(N3CC(n4cccn4)C3)ncn1)=NC2.CC(C)Oc1ccc2c(c1)C(c1cc(N3CCCN(S(C)(=O)=O)CC3)ncn1)=NC2.CC(C)Oc1ccc2c(c1)C(c1cc(N3CCO[C@H](C)C3)ncn1)=NC2.CC(C)Oc1ccc2c(c1)C(c1cc(N3C[C@H](F)[C@@H](F)C3)ncn1)=NC2.CC(C)Oc1ccc2c(c1)C(c1cc(N3C[C@H](O)[C@@H](N(C)C)C3)ncn1)=NC2.CO[C@H]1CN(c2cc(C3=NCc4ccc(OC(C)C)cc43)ncn2)C[C@@H]1O.

What is the InChIKey of 3-[6-[(3S,4S)-3,4-difluoropyrrolidin-1-yl]pyrimidin-4-yl]-5-propan-2-yloxy-1H-isoindole;(3S,4S)-4-(dimethylamino)-1-[6-(6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]pyrrolidin-3-ol;(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-(4-methylsulfonyl-1,4-diazepan-1-yl)pyrimidin-4-yl]-5-propan-2-yloxy-1H-isoindole;5-propan-2-yloxy-3-[6-(3-pyrazol-1-ylazetidin-1-yl)pyrimidin-4-yl]-1H-isoindole?

The InChIKey is VXWHJXUPCUHPAM-PKBZGELQSA-N. The full InChI is InChI=1S/C21H22N6O.C21H27N5O3S.C21H27N5O2.C20H24N4O3.C20H24N4O2.C19H20F2N4O/c1-14(2)28-17-5-4-15-10-22-21(18(15)8-17)19-9-20(24-13-23-19)26-11-16(12-26)27-7-3-6-25-27;1-15(2)29-17-6-5-16-13-22-21(18(16)11-17)19-12-20(24-14-23-19)25-7-4-8-26(10-9-25)30(3,27)28;1-13(2)28-15-6-5-14-9-22-21(16(14)7-15)17-8-20(24-12-23-17)26-10-18(25(3)4)19(27)11-26;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;1-11(2)26-13-4-3-12-7-22-19(14(12)5-13)17-6-18(24-10-23-17)25-8-15(20)16(21)9-25/h3-9,13-14,16H,10-12H2,1-2H3;5-6,11-12,14-15H,4,7-10,13H2,1-3H3;5-8,12-13,18-19,27H,9-11H2,1-4H3;4-7,11-12,17-18,25H,8-10H2,1-3H3;4-5,8-9,12-14H,6-7,10-11H2,1-3H3;3-6,10-11,15-16H,7-9H2,1-2H3/t;;18-,19-;17-,18-;14-;15-,16-/m..0010/s1.

What are the key properties of 3-[6-[(3S,4S)-3,4-difluoropyrrolidin-1-yl]pyrimidin-4-yl]-5-propan-2-yloxy-1H-isoindole;(3S,4S)-4-(dimethylamino)-1-[6-(6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]pyrrolidin-3-ol;(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-(4-methylsulfonyl-1,4-diazepan-1-yl)pyrimidin-4-yl]-5-propan-2-yloxy-1H-isoindole;5-propan-2-yloxy-3-[6-(3-pyrazol-1-ylazetidin-1-yl)pyrimidin-4-yl]-1H-isoindole?

3-[6-[(3S,4S)-3,4-difluoropyrrolidin-1-yl]pyrimidin-4-yl]-5-propan-2-yloxy-1H-isoindole;(3S,4S)-4-(dimethylamino)-1-[6-(6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]pyrrolidin-3-ol;(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-(4-methylsulfonyl-1,4-diazepan-1-yl)pyrimidin-4-yl]-5-propan-2-yloxy-1H-isoindole;5-propan-2-yloxy-3-[6-(3-pyrazol-1-ylazetidin-1-yl)pyrimidin-4-yl]-1H-isoindole has a molecular weight of 2264.74 g/mol, XLogP of 14.45, 28 rotatable bonds, 2 hydrogen bond donors, and 39 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[(3S,4S)-3,4-difluoropyrrolidin-1-yl]pyrimidin-4-yl]-5-propan-2-yloxy-1H-isoindole;(3S,4S)-4-(dimethylamino)-1-[6-(6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]pyrrolidin-3-ol;(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-(4-methylsulfonyl-1,4-diazepan-1-yl)pyrimidin-4-yl]-5-propan-2-yloxy-1H-isoindole;5-propan-2-yloxy-3-[6-(3-pyrazol-1-ylazetidin-1-yl)pyrimidin-4-yl]-1H-isoindole is sourced from PubChem (CID 161429913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).