(2S,3S,4R,5R)-5-[4-amino-5-(1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxy-N-[2-(4-phenylphenyl)ethyl]oxolane-2-carboxamide

C29H29N7O4 — CID 167006843

About (2S,3S,4R,5R)-5-[4-amino-5-(1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxy-N-[2-(4-phenylphenyl)ethyl]oxolane-2-carboxamide

(2S,3S,4R,5R)-5-[4-amino-5-(1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxy-N-[2-(4-phenylphenyl)ethyl]oxolane-2-carboxamide (PubChem CID 167006843) has the molecular formula C29H29N7O4 and a molecular weight of 539.60 g/mol. Its IUPAC name is (2S,3S,4R,5R)-5-[4-amino-5-(1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxy-N-[2-(4-phenylphenyl)ethyl]oxolane-2-carboxamide.

Molecular Properties

• Compound Name: (2S,3S,4R,5R)-5-[4-amino-5-(1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxy-N-[2-(4-phenylphenyl)ethyl]oxolane-2-carboxamide
• PubChem CID: 167006843
• Molecular Formula: C29H29N7O4
• Molecular Weight: 539.60 g/mol
• Exact Mass: 539.23
• IUPAC Name: (2S,3S,4R,5R)-5-[4-amino-5-(1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxy-N-[2-(4-phenylphenyl)ethyl]oxolane-2-carboxamide
• SMILES: Cn1ccc(-c2cn([C@@H]3O[C@H](C(=O)NCCc4ccc(-c5ccccc5)cc4)[C@@H](O)[C@H]3O)c3ncnc(N)c23)n1
• InChI: InChI=1S/C29H29N7O4/c1-35-14-12-21(34-35)20-15-36(27-22(20)26(30)32-16-33-27)29-24(38)23(37)25(40-29)28(39)31-13-11-17-7-9-19(10-8-17)18-5-3-2-4-6-18/h2-10,12,14-16,23-25,29,37-38H,11,13H2,1H3,(H,31,39)(H2,30,32,33)/t23-,24+,25-,29+/m0/s1
• InChIKey: YMNBOTNPBAIOQK-APSVEGKFSA-N
• XLogP: 2.06
• TPSA: 153.34 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.60
LogP ≤ 5	2.06
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5R)-5-[4-amino-5-(1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxy-N-[2-(4-phenylphenyl)ethyl]oxolane-2-carboxamide?

The IUPAC name of (2S,3S,4R,5R)-5-[4-amino-5-(1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxy-N-[2-(4-phenylphenyl)ethyl]oxolane-2-carboxamide (CID 167006843) is (2S,3S,4R,5R)-5-[4-amino-5-(1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxy-N-[2-(4-phenylphenyl)ethyl]oxolane-2-carboxamide.

What is the SMILES notation for (2S,3S,4R,5R)-5-[4-amino-5-(1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxy-N-[2-(4-phenylphenyl)ethyl]oxolane-2-carboxamide?

The canonical SMILES for (2S,3S,4R,5R)-5-[4-amino-5-(1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxy-N-[2-(4-phenylphenyl)ethyl]oxolane-2-carboxamide is Cn1ccc(-c2cn([C@@H]3O[C@H](C(=O)NCCc4ccc(-c5ccccc5)cc4)[C@@H](O)[C@H]3O)c3ncnc(N)c23)n1.

What is the InChIKey of (2S,3S,4R,5R)-5-[4-amino-5-(1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxy-N-[2-(4-phenylphenyl)ethyl]oxolane-2-carboxamide?

The InChIKey is YMNBOTNPBAIOQK-APSVEGKFSA-N. The full InChI is InChI=1S/C29H29N7O4/c1-35-14-12-21(34-35)20-15-36(27-22(20)26(30)32-16-33-27)29-24(38)23(37)25(40-29)28(39)31-13-11-17-7-9-19(10-8-17)18-5-3-2-4-6-18/h2-10,12,14-16,23-25,29,37-38H,11,13H2,1H3,(H,31,39)(H2,30,32,33)/t23-,24+,25-,29+/m0/s1.

What are the key properties of (2S,3S,4R,5R)-5-[4-amino-5-(1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxy-N-[2-(4-phenylphenyl)ethyl]oxolane-2-carboxamide?

(2S,3S,4R,5R)-5-[4-amino-5-(1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxy-N-[2-(4-phenylphenyl)ethyl]oxolane-2-carboxamide has a molecular weight of 539.60 g/mol, XLogP of 2.06, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,4R,5R)-5-[4-amino-5-(1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxy-N-[2-(4-phenylphenyl)ethyl]oxolane-2-carboxamide is sourced from PubChem (CID 167006843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).