7-[2-[(1S,2R,3S,4R)-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,3-dihydroxycyclopentyl]ethyl]-2-phenyl-1H-pyrazolo[3,4-b]quinolin-3-one

C29H27N7O3 — CID 155362304

About 7-[2-[(1S,2R,3S,4R)-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,3-dihydroxycyclopentyl]ethyl]-2-phenyl-1H-pyrazolo[3,4-b]quinolin-3-one

7-[2-[(1S,2R,3S,4R)-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,3-dihydroxycyclopentyl]ethyl]-2-phenyl-1H-pyrazolo[3,4-b]quinolin-3-one (PubChem CID 155362304) has the molecular formula C29H27N7O3 and a molecular weight of 521.58 g/mol. Its IUPAC name is 7-[2-[(1S,2R,3S,4R)-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,3-dihydroxycyclopentyl]ethyl]-2-phenyl-1H-pyrazolo[3,4-b]quinolin-3-one.

Molecular Properties

• Compound Name: 7-[2-[(1S,2R,3S,4R)-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,3-dihydroxycyclopentyl]ethyl]-2-phenyl-1H-pyrazolo[3,4-b]quinolin-3-one
• PubChem CID: 155362304
• Molecular Formula: C29H27N7O3
• Molecular Weight: 521.58 g/mol
• Exact Mass: 521.22
• IUPAC Name: 7-[2-[(1S,2R,3S,4R)-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,3-dihydroxycyclopentyl]ethyl]-2-phenyl-1H-pyrazolo[3,4-b]quinolin-3-one
• SMILES: Nc1ncnc2c1ccn2[C@@H]1C[C@H](CCc2ccc3cc4c(=O)n(-c5ccccc5)[nH]c4nc3c2)[C@@H](O)[C@H]1O
• InChI: InChI=1S/C29H27N7O3/c30-26-20-10-11-35(28(20)32-15-31-26)23-14-18(24(37)25(23)38)9-7-16-6-8-17-13-21-27(33-22(17)12-16)34-36(29(21)39)19-4-2-1-3-5-19/h1-6,8,10-13,15,18,23-25,37-38H,7,9,14H2,(H,33,34)(H2,30,31,32)/t18-,23+,24+,25-/m0/s1
• InChIKey: QCCBXMJNOFGABW-YCXHYSRHSA-N
• XLogP: 3.11
• TPSA: 147.87 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.58
LogP ≤ 5	3.11
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het_65_B(7)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-[2-[(1S,2R,3S,4R)-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,3-dihydroxycyclopentyl]ethyl]-2-phenyl-1H-pyrazolo[3,4-b]quinolin-3-one?

The IUPAC name of 7-[2-[(1S,2R,3S,4R)-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,3-dihydroxycyclopentyl]ethyl]-2-phenyl-1H-pyrazolo[3,4-b]quinolin-3-one (CID 155362304) is 7-[2-[(1S,2R,3S,4R)-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,3-dihydroxycyclopentyl]ethyl]-2-phenyl-1H-pyrazolo[3,4-b]quinolin-3-one.

What is the SMILES notation for 7-[2-[(1S,2R,3S,4R)-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,3-dihydroxycyclopentyl]ethyl]-2-phenyl-1H-pyrazolo[3,4-b]quinolin-3-one?

The canonical SMILES for 7-[2-[(1S,2R,3S,4R)-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,3-dihydroxycyclopentyl]ethyl]-2-phenyl-1H-pyrazolo[3,4-b]quinolin-3-one is Nc1ncnc2c1ccn2[C@@H]1C[C@H](CCc2ccc3cc4c(=O)n(-c5ccccc5)[nH]c4nc3c2)[C@@H](O)[C@H]1O.

What is the InChIKey of 7-[2-[(1S,2R,3S,4R)-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,3-dihydroxycyclopentyl]ethyl]-2-phenyl-1H-pyrazolo[3,4-b]quinolin-3-one?

The InChIKey is QCCBXMJNOFGABW-YCXHYSRHSA-N. The full InChI is InChI=1S/C29H27N7O3/c30-26-20-10-11-35(28(20)32-15-31-26)23-14-18(24(37)25(23)38)9-7-16-6-8-17-13-21-27(33-22(17)12-16)34-36(29(21)39)19-4-2-1-3-5-19/h1-6,8,10-13,15,18,23-25,37-38H,7,9,14H2,(H,33,34)(H2,30,31,32)/t18-,23+,24+,25-/m0/s1.

What are the key properties of 7-[2-[(1S,2R,3S,4R)-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,3-dihydroxycyclopentyl]ethyl]-2-phenyl-1H-pyrazolo[3,4-b]quinolin-3-one?

7-[2-[(1S,2R,3S,4R)-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,3-dihydroxycyclopentyl]ethyl]-2-phenyl-1H-pyrazolo[3,4-b]quinolin-3-one has a molecular weight of 521.58 g/mol, XLogP of 3.11, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[2-[(1S,2R,3S,4R)-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,3-dihydroxycyclopentyl]ethyl]-2-phenyl-1H-pyrazolo[3,4-b]quinolin-3-one is sourced from PubChem (CID 155362304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).