3-[6-(3,3-difluoropyrrolidin-1-yl)pyrimidin-4-yl]-6-fluoro-5-(1-methylcyclopropyl)oxy-1H-isoindole;4-[6-[5-fluoro-6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]-2-(methoxymethyl)morpholine;5-[6-[5-fluoro-6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]-2-methyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridine;[(3R)-1-[6-[5-fluoro-6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]pyrrolidin-3-yl]methanol;4-[6-[5-fluoro-6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]-1,4-thiazinane 1-oxide

C106H110F7N21O10S — CID 159793756

About 3-[6-(3,3-difluoropyrrolidin-1-yl)pyrimidin-4-yl]-6-fluoro-5-(1-methylcyclopropyl)oxy-1H-isoindole;4-[6-[5-fluoro-6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]-2-(methoxymethyl)morpholine;5-[6-[5-fluoro-6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]-2-methyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridine;[(3R)-1-[6-[5-fluoro-6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]pyrrolidin-3-yl]methanol;4-[6-[5-fluoro-6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]-1,4-thiazinane 1-oxide

3-[6-(3,3-difluoropyrrolidin-1-yl)pyrimidin-4-yl]-6-fluoro-5-(1-methylcyclopropyl)oxy-1H-isoindole;4-[6-[5-fluoro-6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]-2-(methoxymethyl)morpholine;5-[6-[5-fluoro-6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]-2-methyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridine;[(3R)-1-[6-[5-fluoro-6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]pyrrolidin-3-yl]methanol;4-[6-[5-fluoro-6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]-1,4-thiazinane 1-oxide (PubChem CID 159793756) has the molecular formula C106H110F7N21O10S and a molecular weight of 2003.24 g/mol. Its IUPAC name is 3-[6-(3,3-difluoropyrrolidin-1-yl)pyrimidin-4-yl]-6-fluoro-5-(1-methylcyclopropyl)oxy-1H-isoindole;4-[6-[5-fluoro-6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]-2-(methoxymethyl)morpholine;5-[6-[5-fluoro-6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]-2-methyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridine;[(3R)-1-[6-[5-fluoro-6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]pyrrolidin-3-yl]methanol;4-[6-[5-fluoro-6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]-1,4-thiazinane 1-oxide.

Molecular Properties

• Compound Name: 3-[6-(3,3-difluoropyrrolidin-1-yl)pyrimidin-4-yl]-6-fluoro-5-(1-methylcyclopropyl)oxy-1H-isoindole;4-[6-[5-fluoro-6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]-2-(methoxymethyl)morpholine;5-[6-[5-fluoro-6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]-2-methyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridine;[(3R)-1-[6-[5-fluoro-6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]pyrrolidin-3-yl]methanol;4-[6-[5-fluoro-6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]-1,4-thiazinane 1-oxide
• PubChem CID: 159793756
• Molecular Formula: C106H110F7N21O10S
• Molecular Weight: 2003.24 g/mol
• Exact Mass: 2001.84
• IUPAC Name: 3-[6-(3,3-difluoropyrrolidin-1-yl)pyrimidin-4-yl]-6-fluoro-5-(1-methylcyclopropyl)oxy-1H-isoindole;4-[6-[5-fluoro-6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]-2-(methoxymethyl)morpholine;5-[6-[5-fluoro-6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]-2-methyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridine;[(3R)-1-[6-[5-fluoro-6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]pyrrolidin-3-yl]methanol;4-[6-[5-fluoro-6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]-1,4-thiazinane 1-oxide
• SMILES: CC1(Oc2cc3c(cc2F)CN=C3c2cc(N3CCC(F)(F)C3)ncn2)CC1.CC1(Oc2cc3c(cc2F)CN=C3c2cc(N3CCS(=O)CC3)ncn2)CC1.CC1(Oc2cc3c(cc2F)CN=C3c2cc(N3CC[C@@H](CO)C3)ncn2)CC1.COCC1CN(c2cc(C3=NCc4cc(F)c(OC5(C)CC5)cc43)ncn2)CCO1.Cc1nc2c(o1)CCN(c1cc(C3=NCc4cc(F)c(OC5(C)CC5)cc43)ncn1)C2
• InChI: InChI=1S/C23H22FN5O2.C22H25FN4O3.C21H23FN4O2.C20H19F3N4O.C20H21FN4O2S/c1-13-28-18-11-29(6-3-19(18)30-13)21-9-17(26-12-27-21)22-15-8-20(31-23(2)4-5-23)16(24)7-14(15)10-25-22;1-22(3-4-22)30-19-8-16-14(7-17(19)23)10-24-21(16)18-9-20(26-13-25-18)27-5-6-29-15(11-27)12-28-2;1-21(3-4-21)28-18-7-15-14(6-16(18)22)9-23-20(15)17-8-19(25-12-24-17)26-5-2-13(10-26)11-27;1-19(2-3-19)28-16-7-13-12(6-14(16)21)9-24-18(13)15-8-17(26-11-25-15)27-5-4-20(22,23)10-27;1-20(2-3-20)27-17-9-14-13(8-15(17)21)11-22-19(14)16-10-18(24-12-23-16)25-4-6-28(26)7-5-25/h7-9,12H,3-6,10-11H2,1-2H3;7-9,13,15H,3-6,10-12H2,1-2H3;6-8,12-13,27H,2-5,9-11H2,1H3;6-8,11H,2-5,9-10H2,1H3;8-10,12H,2-7,11H2,1H3/t;;13-;;/m..1../s1
• InChIKey: NIXCAFHRMUPOIB-VQHGBPRWSA-N
• XLogP: 15.43
• TPSA: 334.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 31
• Rotatable Bonds: 23
• Heavy Atoms: 145
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2003.24
LogP ≤ 5	15.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	31

Frequently Asked Questions

What is the IUPAC name of 3-[6-(3,3-difluoropyrrolidin-1-yl)pyrimidin-4-yl]-6-fluoro-5-(1-methylcyclopropyl)oxy-1H-isoindole;4-[6-[5-fluoro-6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]-2-(methoxymethyl)morpholine;5-[6-[5-fluoro-6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]-2-methyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridine;[(3R)-1-[6-[5-fluoro-6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]pyrrolidin-3-yl]methanol;4-[6-[5-fluoro-6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]-1,4-thiazinane 1-oxide?

The IUPAC name of 3-[6-(3,3-difluoropyrrolidin-1-yl)pyrimidin-4-yl]-6-fluoro-5-(1-methylcyclopropyl)oxy-1H-isoindole;4-[6-[5-fluoro-6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]-2-(methoxymethyl)morpholine;5-[6-[5-fluoro-6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]-2-methyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridine;[(3R)-1-[6-[5-fluoro-6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]pyrrolidin-3-yl]methanol;4-[6-[5-fluoro-6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]-1,4-thiazinane 1-oxide (CID 159793756) is 3-[6-(3,3-difluoropyrrolidin-1-yl)pyrimidin-4-yl]-6-fluoro-5-(1-methylcyclopropyl)oxy-1H-isoindole;4-[6-[5-fluoro-6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]-2-(methoxymethyl)morpholine;5-[6-[5-fluoro-6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]-2-methyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridine;[(3R)-1-[6-[5-fluoro-6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]pyrrolidin-3-yl]methanol;4-[6-[5-fluoro-6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]-1,4-thiazinane 1-oxide.

What is the SMILES notation for 3-[6-(3,3-difluoropyrrolidin-1-yl)pyrimidin-4-yl]-6-fluoro-5-(1-methylcyclopropyl)oxy-1H-isoindole;4-[6-[5-fluoro-6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]-2-(methoxymethyl)morpholine;5-[6-[5-fluoro-6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]-2-methyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridine;[(3R)-1-[6-[5-fluoro-6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]pyrrolidin-3-yl]methanol;4-[6-[5-fluoro-6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]-1,4-thiazinane 1-oxide?

The canonical SMILES for 3-[6-(3,3-difluoropyrrolidin-1-yl)pyrimidin-4-yl]-6-fluoro-5-(1-methylcyclopropyl)oxy-1H-isoindole;4-[6-[5-fluoro-6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]-2-(methoxymethyl)morpholine;5-[6-[5-fluoro-6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]-2-methyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridine;[(3R)-1-[6-[5-fluoro-6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]pyrrolidin-3-yl]methanol;4-[6-[5-fluoro-6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]-1,4-thiazinane 1-oxide is CC1(Oc2cc3c(cc2F)CN=C3c2cc(N3CCC(F)(F)C3)ncn2)CC1.CC1(Oc2cc3c(cc2F)CN=C3c2cc(N3CCS(=O)CC3)ncn2)CC1.CC1(Oc2cc3c(cc2F)CN=C3c2cc(N3CC[C@@H](CO)C3)ncn2)CC1.COCC1CN(c2cc(C3=NCc4cc(F)c(OC5(C)CC5)cc43)ncn2)CCO1.Cc1nc2c(o1)CCN(c1cc(C3=NCc4cc(F)c(OC5(C)CC5)cc43)ncn1)C2.

What is the InChIKey of 3-[6-(3,3-difluoropyrrolidin-1-yl)pyrimidin-4-yl]-6-fluoro-5-(1-methylcyclopropyl)oxy-1H-isoindole;4-[6-[5-fluoro-6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]-2-(methoxymethyl)morpholine;5-[6-[5-fluoro-6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]-2-methyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridine;[(3R)-1-[6-[5-fluoro-6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]pyrrolidin-3-yl]methanol;4-[6-[5-fluoro-6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]-1,4-thiazinane 1-oxide?

The InChIKey is NIXCAFHRMUPOIB-VQHGBPRWSA-N. The full InChI is InChI=1S/C23H22FN5O2.C22H25FN4O3.C21H23FN4O2.C20H19F3N4O.C20H21FN4O2S/c1-13-28-18-11-29(6-3-19(18)30-13)21-9-17(26-12-27-21)22-15-8-20(31-23(2)4-5-23)16(24)7-14(15)10-25-22;1-22(3-4-22)30-19-8-16-14(7-17(19)23)10-24-21(16)18-9-20(26-13-25-18)27-5-6-29-15(11-27)12-28-2;1-21(3-4-21)28-18-7-15-14(6-16(18)22)9-23-20(15)17-8-19(25-12-24-17)26-5-2-13(10-26)11-27;1-19(2-3-19)28-16-7-13-12(6-14(16)21)9-24-18(13)15-8-17(26-11-25-15)27-5-4-20(22,23)10-27;1-20(2-3-20)27-17-9-14-13(8-15(17)21)11-22-19(14)16-10-18(24-12-23-16)25-4-6-28(26)7-5-25/h7-9,12H,3-6,10-11H2,1-2H3;7-9,13,15H,3-6,10-12H2,1-2H3;6-8,12-13,27H,2-5,9-11H2,1H3;6-8,11H,2-5,9-10H2,1H3;8-10,12H,2-7,11H2,1H3/t;;13-;;/m..1../s1.

What are the key properties of 3-[6-(3,3-difluoropyrrolidin-1-yl)pyrimidin-4-yl]-6-fluoro-5-(1-methylcyclopropyl)oxy-1H-isoindole;4-[6-[5-fluoro-6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]-2-(methoxymethyl)morpholine;5-[6-[5-fluoro-6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]-2-methyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridine;[(3R)-1-[6-[5-fluoro-6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]pyrrolidin-3-yl]methanol;4-[6-[5-fluoro-6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]-1,4-thiazinane 1-oxide?

3-[6-(3,3-difluoropyrrolidin-1-yl)pyrimidin-4-yl]-6-fluoro-5-(1-methylcyclopropyl)oxy-1H-isoindole;4-[6-[5-fluoro-6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]-2-(methoxymethyl)morpholine;5-[6-[5-fluoro-6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]-2-methyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridine;[(3R)-1-[6-[5-fluoro-6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]pyrrolidin-3-yl]methanol;4-[6-[5-fluoro-6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]-1,4-thiazinane 1-oxide has a molecular weight of 2003.24 g/mol, XLogP of 15.43, 23 rotatable bonds, 1 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-(3,3-difluoropyrrolidin-1-yl)pyrimidin-4-yl]-6-fluoro-5-(1-methylcyclopropyl)oxy-1H-isoindole;4-[6-[5-fluoro-6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]-2-(methoxymethyl)morpholine;5-[6-[5-fluoro-6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]-2-methyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridine;[(3R)-1-[6-[5-fluoro-6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]pyrrolidin-3-yl]methanol;4-[6-[5-fluoro-6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]-1,4-thiazinane 1-oxide is sourced from PubChem (CID 159793756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).