5-[4-[(3,3-difluoro-1-hydroxycyclobutyl)methoxy]phenyl]-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one;7-[4-(3-hydroxyazetidine-1-carbonyl)phenyl]-5-phenyl-3H-pyrrolo[3,2-d]pyrimidin-4-one;5-[4-[2-(1-hydroxycyclopropyl)ethoxy]phenyl]-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one;5-[4-[2-(3-hydroxyoxetan-3-yl)ethoxy]phenyl]-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one

C91H79F2N13O13 — CID 159733851

About 5-[4-[(3,3-difluoro-1-hydroxycyclobutyl)methoxy]phenyl]-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one;7-[4-(3-hydroxyazetidine-1-carbonyl)phenyl]-5-phenyl-3H-pyrrolo[3,2-d]pyrimidin-4-one;5-[4-[2-(1-hydroxycyclopropyl)ethoxy]phenyl]-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one;5-[4-[2-(3-hydroxyoxetan-3-yl)ethoxy]phenyl]-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one

5-[4-[(3,3-difluoro-1-hydroxycyclobutyl)methoxy]phenyl]-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one;7-[4-(3-hydroxyazetidine-1-carbonyl)phenyl]-5-phenyl-3H-pyrrolo[3,2-d]pyrimidin-4-one;5-[4-[2-(1-hydroxycyclopropyl)ethoxy]phenyl]-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one;5-[4-[2-(3-hydroxyoxetan-3-yl)ethoxy]phenyl]-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one (PubChem CID 159733851) has the molecular formula C91H79F2N13O13 and a molecular weight of 1600.71 g/mol. Its IUPAC name is 5-[4-[(3,3-difluoro-1-hydroxycyclobutyl)methoxy]phenyl]-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one;7-[4-(3-hydroxyazetidine-1-carbonyl)phenyl]-5-phenyl-3H-pyrrolo[3,2-d]pyrimidin-4-one;5-[4-[2-(1-hydroxycyclopropyl)ethoxy]phenyl]-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one;5-[4-[2-(3-hydroxyoxetan-3-yl)ethoxy]phenyl]-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 5-[4-[(3,3-difluoro-1-hydroxycyclobutyl)methoxy]phenyl]-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one;7-[4-(3-hydroxyazetidine-1-carbonyl)phenyl]-5-phenyl-3H-pyrrolo[3,2-d]pyrimidin-4-one;5-[4-[2-(1-hydroxycyclopropyl)ethoxy]phenyl]-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one;5-[4-[2-(3-hydroxyoxetan-3-yl)ethoxy]phenyl]-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one
• PubChem CID: 159733851
• Molecular Formula: C91H79F2N13O13
• Molecular Weight: 1600.71 g/mol
• Exact Mass: 1599.59
• IUPAC Name: 5-[4-[(3,3-difluoro-1-hydroxycyclobutyl)methoxy]phenyl]-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one;7-[4-(3-hydroxyazetidine-1-carbonyl)phenyl]-5-phenyl-3H-pyrrolo[3,2-d]pyrimidin-4-one;5-[4-[2-(1-hydroxycyclopropyl)ethoxy]phenyl]-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one;5-[4-[2-(3-hydroxyoxetan-3-yl)ethoxy]phenyl]-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one
• SMILES: O=C(c1ccc(-c2cn(-c3ccccc3)c3c(=O)[nH]cnc23)cc1)N1CC(O)C1.O=c1[nH]cnc2c1c(-c1ccc(OCC3(O)CC(F)(F)C3)cc1)cn2-c1ccccc1.O=c1[nH]cnc2c1c(-c1ccc(OCCC3(O)CC3)cc1)cn2-c1ccccc1.O=c1[nH]cnc2c1c(-c1ccc(OCCC3(O)COC3)cc1)cn2-c1ccccc1
• InChI: InChI=1S/C23H19F2N3O3.C23H21N3O4.C23H21N3O3.C22H18N4O3/c24-23(25)11-22(30,12-23)13-31-17-8-6-15(7-9-17)18-10-28(16-4-2-1-3-5-16)20-19(18)21(29)27-14-26-20;27-22-20-19(12-26(21(20)24-15-25-22)17-4-2-1-3-5-17)16-6-8-18(9-7-16)30-11-10-23(28)13-29-14-23;27-22-20-19(14-26(21(20)24-15-25-22)17-4-2-1-3-5-17)16-6-8-18(9-7-16)29-13-12-23(28)10-11-23;27-17-10-25(11-17)22(29)15-8-6-14(7-9-15)18-12-26(16-4-2-1-3-5-16)20-19(18)23-13-24-21(20)28/h1-10,14,30H,11-13H2,(H,26,27,29);1-9,12,15,28H,10-11,13-14H2,(H,24,25,27);1-9,14-15,28H,10-13H2,(H,24,25,27);1-9,12-13,17,27H,10-11H2,(H,23,24,28)
• InChIKey: NBOUEFPCWCTZHQ-UHFFFAOYSA-N
• XLogP: 12.70
• TPSA: 340.87 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 21
• Rotatable Bonds: 20
• Heavy Atoms: 119
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1600.71
LogP ≤ 5	12.70
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	21

Frequently Asked Questions

What is the IUPAC name of 5-[4-[(3,3-difluoro-1-hydroxycyclobutyl)methoxy]phenyl]-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one;7-[4-(3-hydroxyazetidine-1-carbonyl)phenyl]-5-phenyl-3H-pyrrolo[3,2-d]pyrimidin-4-one;5-[4-[2-(1-hydroxycyclopropyl)ethoxy]phenyl]-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one;5-[4-[2-(3-hydroxyoxetan-3-yl)ethoxy]phenyl]-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one?

The IUPAC name of 5-[4-[(3,3-difluoro-1-hydroxycyclobutyl)methoxy]phenyl]-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one;7-[4-(3-hydroxyazetidine-1-carbonyl)phenyl]-5-phenyl-3H-pyrrolo[3,2-d]pyrimidin-4-one;5-[4-[2-(1-hydroxycyclopropyl)ethoxy]phenyl]-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one;5-[4-[2-(3-hydroxyoxetan-3-yl)ethoxy]phenyl]-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one (CID 159733851) is 5-[4-[(3,3-difluoro-1-hydroxycyclobutyl)methoxy]phenyl]-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one;7-[4-(3-hydroxyazetidine-1-carbonyl)phenyl]-5-phenyl-3H-pyrrolo[3,2-d]pyrimidin-4-one;5-[4-[2-(1-hydroxycyclopropyl)ethoxy]phenyl]-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one;5-[4-[2-(3-hydroxyoxetan-3-yl)ethoxy]phenyl]-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one.

What is the SMILES notation for 5-[4-[(3,3-difluoro-1-hydroxycyclobutyl)methoxy]phenyl]-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one;7-[4-(3-hydroxyazetidine-1-carbonyl)phenyl]-5-phenyl-3H-pyrrolo[3,2-d]pyrimidin-4-one;5-[4-[2-(1-hydroxycyclopropyl)ethoxy]phenyl]-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one;5-[4-[2-(3-hydroxyoxetan-3-yl)ethoxy]phenyl]-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one?

The canonical SMILES for 5-[4-[(3,3-difluoro-1-hydroxycyclobutyl)methoxy]phenyl]-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one;7-[4-(3-hydroxyazetidine-1-carbonyl)phenyl]-5-phenyl-3H-pyrrolo[3,2-d]pyrimidin-4-one;5-[4-[2-(1-hydroxycyclopropyl)ethoxy]phenyl]-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one;5-[4-[2-(3-hydroxyoxetan-3-yl)ethoxy]phenyl]-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one is O=C(c1ccc(-c2cn(-c3ccccc3)c3c(=O)[nH]cnc23)cc1)N1CC(O)C1.O=c1[nH]cnc2c1c(-c1ccc(OCC3(O)CC(F)(F)C3)cc1)cn2-c1ccccc1.O=c1[nH]cnc2c1c(-c1ccc(OCCC3(O)CC3)cc1)cn2-c1ccccc1.O=c1[nH]cnc2c1c(-c1ccc(OCCC3(O)COC3)cc1)cn2-c1ccccc1.

What is the InChIKey of 5-[4-[(3,3-difluoro-1-hydroxycyclobutyl)methoxy]phenyl]-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one;7-[4-(3-hydroxyazetidine-1-carbonyl)phenyl]-5-phenyl-3H-pyrrolo[3,2-d]pyrimidin-4-one;5-[4-[2-(1-hydroxycyclopropyl)ethoxy]phenyl]-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one;5-[4-[2-(3-hydroxyoxetan-3-yl)ethoxy]phenyl]-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one?

The InChIKey is NBOUEFPCWCTZHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F2N3O3.C23H21N3O4.C23H21N3O3.C22H18N4O3/c24-23(25)11-22(30,12-23)13-31-17-8-6-15(7-9-17)18-10-28(16-4-2-1-3-5-16)20-19(18)21(29)27-14-26-20;27-22-20-19(12-26(21(20)24-15-25-22)17-4-2-1-3-5-17)16-6-8-18(9-7-16)30-11-10-23(28)13-29-14-23;27-22-20-19(14-26(21(20)24-15-25-22)17-4-2-1-3-5-17)16-6-8-18(9-7-16)29-13-12-23(28)10-11-23;27-17-10-25(11-17)22(29)15-8-6-14(7-9-15)18-12-26(16-4-2-1-3-5-16)20-19(18)23-13-24-21(20)28/h1-10,14,30H,11-13H2,(H,26,27,29);1-9,12,15,28H,10-11,13-14H2,(H,24,25,27);1-9,14-15,28H,10-13H2,(H,24,25,27);1-9,12-13,17,27H,10-11H2,(H,23,24,28).

What are the key properties of 5-[4-[(3,3-difluoro-1-hydroxycyclobutyl)methoxy]phenyl]-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one;7-[4-(3-hydroxyazetidine-1-carbonyl)phenyl]-5-phenyl-3H-pyrrolo[3,2-d]pyrimidin-4-one;5-[4-[2-(1-hydroxycyclopropyl)ethoxy]phenyl]-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one;5-[4-[2-(3-hydroxyoxetan-3-yl)ethoxy]phenyl]-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one?

5-[4-[(3,3-difluoro-1-hydroxycyclobutyl)methoxy]phenyl]-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one;7-[4-(3-hydroxyazetidine-1-carbonyl)phenyl]-5-phenyl-3H-pyrrolo[3,2-d]pyrimidin-4-one;5-[4-[2-(1-hydroxycyclopropyl)ethoxy]phenyl]-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one;5-[4-[2-(3-hydroxyoxetan-3-yl)ethoxy]phenyl]-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one has a molecular weight of 1600.71 g/mol, XLogP of 12.70, 20 rotatable bonds, 8 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[(3,3-difluoro-1-hydroxycyclobutyl)methoxy]phenyl]-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one;7-[4-(3-hydroxyazetidine-1-carbonyl)phenyl]-5-phenyl-3H-pyrrolo[3,2-d]pyrimidin-4-one;5-[4-[2-(1-hydroxycyclopropyl)ethoxy]phenyl]-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one;5-[4-[2-(3-hydroxyoxetan-3-yl)ethoxy]phenyl]-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 159733851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).