(1S,2R,3S,5R)-3-[2-[2-(2-cyclopropylethyl)quinolin-7-yl]ethyl]-5-[4-(methoxyamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentane-1,2-diol

C28H33N5O3 — CID 161316940

About (1S,2R,3S,5R)-3-[2-[2-(2-cyclopropylethyl)quinolin-7-yl]ethyl]-5-[4-(methoxyamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentane-1,2-diol

(1S,2R,3S,5R)-3-[2-[2-(2-cyclopropylethyl)quinolin-7-yl]ethyl]-5-[4-(methoxyamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentane-1,2-diol (PubChem CID 161316940) has the molecular formula C28H33N5O3 and a molecular weight of 487.60 g/mol. Its IUPAC name is (1S,2R,3S,5R)-3-[2-[2-(2-cyclopropylethyl)quinolin-7-yl]ethyl]-5-[4-(methoxyamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentane-1,2-diol.

Molecular Properties

• Compound Name: (1S,2R,3S,5R)-3-[2-[2-(2-cyclopropylethyl)quinolin-7-yl]ethyl]-5-[4-(methoxyamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentane-1,2-diol
• PubChem CID: 161316940
• Molecular Formula: C28H33N5O3
• Molecular Weight: 487.60 g/mol
• Exact Mass: 487.26
• IUPAC Name: (1S,2R,3S,5R)-3-[2-[2-(2-cyclopropylethyl)quinolin-7-yl]ethyl]-5-[4-(methoxyamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentane-1,2-diol
• SMILES: CONc1ncnc2c1ccn2[C@@H]1C[C@H](CCc2ccc3ccc(CCC4CC4)nc3c2)[C@@H](O)[C@H]1O
• InChI: InChI=1S/C28H33N5O3/c1-36-32-27-22-12-13-33(28(22)30-16-29-27)24-15-20(25(34)26(24)35)8-5-18-4-7-19-9-11-21(31-23(19)14-18)10-6-17-2-3-17/h4,7,9,11-14,16-17,20,24-26,34-35H,2-3,5-6,8,10,15H2,1H3,(H,29,30,32)/t20-,24+,25+,26-/m0/s1
• InChIKey: VJPSCONIOBBCKC-CCOBIDFTSA-N
• XLogP: 4.21
• TPSA: 105.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	487.60
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3S,5R)-3-[2-[2-(2-cyclopropylethyl)quinolin-7-yl]ethyl]-5-[4-(methoxyamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentane-1,2-diol?

The IUPAC name of (1S,2R,3S,5R)-3-[2-[2-(2-cyclopropylethyl)quinolin-7-yl]ethyl]-5-[4-(methoxyamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentane-1,2-diol (CID 161316940) is (1S,2R,3S,5R)-3-[2-[2-(2-cyclopropylethyl)quinolin-7-yl]ethyl]-5-[4-(methoxyamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentane-1,2-diol.

What is the SMILES notation for (1S,2R,3S,5R)-3-[2-[2-(2-cyclopropylethyl)quinolin-7-yl]ethyl]-5-[4-(methoxyamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentane-1,2-diol?

The canonical SMILES for (1S,2R,3S,5R)-3-[2-[2-(2-cyclopropylethyl)quinolin-7-yl]ethyl]-5-[4-(methoxyamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentane-1,2-diol is CONc1ncnc2c1ccn2[C@@H]1C[C@H](CCc2ccc3ccc(CCC4CC4)nc3c2)[C@@H](O)[C@H]1O.

What is the InChIKey of (1S,2R,3S,5R)-3-[2-[2-(2-cyclopropylethyl)quinolin-7-yl]ethyl]-5-[4-(methoxyamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentane-1,2-diol?

The InChIKey is VJPSCONIOBBCKC-CCOBIDFTSA-N. The full InChI is InChI=1S/C28H33N5O3/c1-36-32-27-22-12-13-33(28(22)30-16-29-27)24-15-20(25(34)26(24)35)8-5-18-4-7-19-9-11-21(31-23(19)14-18)10-6-17-2-3-17/h4,7,9,11-14,16-17,20,24-26,34-35H,2-3,5-6,8,10,15H2,1H3,(H,29,30,32)/t20-,24+,25+,26-/m0/s1.

What are the key properties of (1S,2R,3S,5R)-3-[2-[2-(2-cyclopropylethyl)quinolin-7-yl]ethyl]-5-[4-(methoxyamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentane-1,2-diol?

(1S,2R,3S,5R)-3-[2-[2-(2-cyclopropylethyl)quinolin-7-yl]ethyl]-5-[4-(methoxyamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentane-1,2-diol has a molecular weight of 487.60 g/mol, XLogP of 4.21, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,3S,5R)-3-[2-[2-(2-cyclopropylethyl)quinolin-7-yl]ethyl]-5-[4-(methoxyamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentane-1,2-diol is sourced from PubChem (CID 161316940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).