(2S,3S,5R)-5-[4-[(2,4-dimethoxyphenyl)methylamino]-5-(1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-3-(2-hydroxypropan-2-yloxy)oxolane-2-carboxylic acid

C27H32N6O7 — CID 163256880

About (2S,3S,5R)-5-[4-[(2,4-dimethoxyphenyl)methylamino]-5-(1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-3-(2-hydroxypropan-2-yloxy)oxolane-2-carboxylic acid

(2S,3S,5R)-5-[4-[(2,4-dimethoxyphenyl)methylamino]-5-(1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-3-(2-hydroxypropan-2-yloxy)oxolane-2-carboxylic acid (PubChem CID 163256880) has the molecular formula C27H32N6O7 and a molecular weight of 552.59 g/mol. Its IUPAC name is (2S,3S,5R)-5-[4-[(2,4-dimethoxyphenyl)methylamino]-5-(1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-3-(2-hydroxypropan-2-yloxy)oxolane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,3S,5R)-5-[4-[(2,4-dimethoxyphenyl)methylamino]-5-(1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-3-(2-hydroxypropan-2-yloxy)oxolane-2-carboxylic acid
• PubChem CID: 163256880
• Molecular Formula: C27H32N6O7
• Molecular Weight: 552.59 g/mol
• Exact Mass: 552.23
• IUPAC Name: (2S,3S,5R)-5-[4-[(2,4-dimethoxyphenyl)methylamino]-5-(1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-3-(2-hydroxypropan-2-yloxy)oxolane-2-carboxylic acid
• SMILES: COc1ccc(CNc2ncnc3c2c(-c2ccn(C)n2)cn3[C@H]2C[C@H](OC(C)(C)O)[C@@H](C(=O)O)O2)c(OC)c1
• InChI: InChI=1S/C27H32N6O7/c1-27(2,36)40-20-11-21(39-23(20)26(34)35)33-13-17(18-8-9-32(3)31-18)22-24(29-14-30-25(22)33)28-12-15-6-7-16(37-4)10-19(15)38-5/h6-10,13-14,20-21,23,36H,11-12H2,1-5H3,(H,34,35)(H,28,29,30)/t20-,21+,23-/m0/s1
• InChIKey: OYAPIQURBGUAPH-XJUOHMSHSA-N
• XLogP: 2.95
• TPSA: 155.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.59
LogP ≤ 5	2.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,3S,5R)-5-[4-[(2,4-dimethoxyphenyl)methylamino]-5-(1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-3-(2-hydroxypropan-2-yloxy)oxolane-2-carboxylic acid?

The IUPAC name of (2S,3S,5R)-5-[4-[(2,4-dimethoxyphenyl)methylamino]-5-(1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-3-(2-hydroxypropan-2-yloxy)oxolane-2-carboxylic acid (CID 163256880) is (2S,3S,5R)-5-[4-[(2,4-dimethoxyphenyl)methylamino]-5-(1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-3-(2-hydroxypropan-2-yloxy)oxolane-2-carboxylic acid.

What is the SMILES notation for (2S,3S,5R)-5-[4-[(2,4-dimethoxyphenyl)methylamino]-5-(1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-3-(2-hydroxypropan-2-yloxy)oxolane-2-carboxylic acid?

The canonical SMILES for (2S,3S,5R)-5-[4-[(2,4-dimethoxyphenyl)methylamino]-5-(1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-3-(2-hydroxypropan-2-yloxy)oxolane-2-carboxylic acid is COc1ccc(CNc2ncnc3c2c(-c2ccn(C)n2)cn3[C@H]2C[C@H](OC(C)(C)O)[C@@H](C(=O)O)O2)c(OC)c1.

What is the InChIKey of (2S,3S,5R)-5-[4-[(2,4-dimethoxyphenyl)methylamino]-5-(1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-3-(2-hydroxypropan-2-yloxy)oxolane-2-carboxylic acid?

The InChIKey is OYAPIQURBGUAPH-XJUOHMSHSA-N. The full InChI is InChI=1S/C27H32N6O7/c1-27(2,36)40-20-11-21(39-23(20)26(34)35)33-13-17(18-8-9-32(3)31-18)22-24(29-14-30-25(22)33)28-12-15-6-7-16(37-4)10-19(15)38-5/h6-10,13-14,20-21,23,36H,11-12H2,1-5H3,(H,34,35)(H,28,29,30)/t20-,21+,23-/m0/s1.

What are the key properties of (2S,3S,5R)-5-[4-[(2,4-dimethoxyphenyl)methylamino]-5-(1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-3-(2-hydroxypropan-2-yloxy)oxolane-2-carboxylic acid?

(2S,3S,5R)-5-[4-[(2,4-dimethoxyphenyl)methylamino]-5-(1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-3-(2-hydroxypropan-2-yloxy)oxolane-2-carboxylic acid has a molecular weight of 552.59 g/mol, XLogP of 2.95, 10 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,5R)-5-[4-[(2,4-dimethoxyphenyl)methylamino]-5-(1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-3-(2-hydroxypropan-2-yloxy)oxolane-2-carboxylic acid is sourced from PubChem (CID 163256880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).