(1S,2R,3S,4R,5S)-1-[2-[2-amino-3-(4-fluorophenyl)quinolin-7-yl]ethyl]-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)bicyclo[3.1.0]hexane-2,3-diol

C29H27FN6O2 — CID 159724447

About (1S,2R,3S,4R,5S)-1-[2-[2-amino-3-(4-fluorophenyl)quinolin-7-yl]ethyl]-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)bicyclo[3.1.0]hexane-2,3-diol

(1S,2R,3S,4R,5S)-1-[2-[2-amino-3-(4-fluorophenyl)quinolin-7-yl]ethyl]-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)bicyclo[3.1.0]hexane-2,3-diol (PubChem CID 159724447) has the molecular formula C29H27FN6O2 and a molecular weight of 510.57 g/mol. Its IUPAC name is (1S,2R,3S,4R,5S)-1-[2-[2-amino-3-(4-fluorophenyl)quinolin-7-yl]ethyl]-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)bicyclo[3.1.0]hexane-2,3-diol.

Molecular Properties

• Compound Name: (1S,2R,3S,4R,5S)-1-[2-[2-amino-3-(4-fluorophenyl)quinolin-7-yl]ethyl]-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)bicyclo[3.1.0]hexane-2,3-diol
• PubChem CID: 159724447
• Molecular Formula: C29H27FN6O2
• Molecular Weight: 510.57 g/mol
• Exact Mass: 510.22
• IUPAC Name: (1S,2R,3S,4R,5S)-1-[2-[2-amino-3-(4-fluorophenyl)quinolin-7-yl]ethyl]-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)bicyclo[3.1.0]hexane-2,3-diol
• SMILES: Nc1nc2cc(CC[C@]34C[C@@H]3[C@@H](n3ccc5c(N)ncnc53)[C@H](O)[C@@H]4O)ccc2cc1-c1ccc(F)cc1
• InChI: InChI=1S/C29H27FN6O2/c30-18-5-3-16(4-6-18)20-12-17-2-1-15(11-22(17)35-27(20)32)7-9-29-13-21(29)23(24(37)25(29)38)36-10-8-19-26(31)33-14-34-28(19)36/h1-6,8,10-12,14,21,23-25,37-38H,7,9,13H2,(H2,32,35)(H2,31,33,34)/t21-,23-,24+,25+,29+/m1/s1
• InChIKey: NALLKCHRLVMWBV-KQHGHGJJSA-N
• XLogP: 3.87
• TPSA: 136.10 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.57
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3S,4R,5S)-1-[2-[2-amino-3-(4-fluorophenyl)quinolin-7-yl]ethyl]-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)bicyclo[3.1.0]hexane-2,3-diol?

The IUPAC name of (1S,2R,3S,4R,5S)-1-[2-[2-amino-3-(4-fluorophenyl)quinolin-7-yl]ethyl]-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)bicyclo[3.1.0]hexane-2,3-diol (CID 159724447) is (1S,2R,3S,4R,5S)-1-[2-[2-amino-3-(4-fluorophenyl)quinolin-7-yl]ethyl]-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)bicyclo[3.1.0]hexane-2,3-diol.

What is the SMILES notation for (1S,2R,3S,4R,5S)-1-[2-[2-amino-3-(4-fluorophenyl)quinolin-7-yl]ethyl]-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)bicyclo[3.1.0]hexane-2,3-diol?

The canonical SMILES for (1S,2R,3S,4R,5S)-1-[2-[2-amino-3-(4-fluorophenyl)quinolin-7-yl]ethyl]-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)bicyclo[3.1.0]hexane-2,3-diol is Nc1nc2cc(CC[C@]34C[C@@H]3[C@@H](n3ccc5c(N)ncnc53)[C@H](O)[C@@H]4O)ccc2cc1-c1ccc(F)cc1.

What is the InChIKey of (1S,2R,3S,4R,5S)-1-[2-[2-amino-3-(4-fluorophenyl)quinolin-7-yl]ethyl]-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)bicyclo[3.1.0]hexane-2,3-diol?

The InChIKey is NALLKCHRLVMWBV-KQHGHGJJSA-N. The full InChI is InChI=1S/C29H27FN6O2/c30-18-5-3-16(4-6-18)20-12-17-2-1-15(11-22(17)35-27(20)32)7-9-29-13-21(29)23(24(37)25(29)38)36-10-8-19-26(31)33-14-34-28(19)36/h1-6,8,10-12,14,21,23-25,37-38H,7,9,13H2,(H2,32,35)(H2,31,33,34)/t21-,23-,24+,25+,29+/m1/s1.

What are the key properties of (1S,2R,3S,4R,5S)-1-[2-[2-amino-3-(4-fluorophenyl)quinolin-7-yl]ethyl]-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)bicyclo[3.1.0]hexane-2,3-diol?

(1S,2R,3S,4R,5S)-1-[2-[2-amino-3-(4-fluorophenyl)quinolin-7-yl]ethyl]-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)bicyclo[3.1.0]hexane-2,3-diol has a molecular weight of 510.57 g/mol, XLogP of 3.87, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,3S,4R,5S)-1-[2-[2-amino-3-(4-fluorophenyl)quinolin-7-yl]ethyl]-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)bicyclo[3.1.0]hexane-2,3-diol is sourced from PubChem (CID 159724447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).