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

C27H27N7O4 — CID 163256671

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-naphthalen-2-ylethyl)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-naphthalen-2-ylethyl)oxolane-2-carboxamide (PubChem CID 163256671) has the molecular formula C27H27N7O4 and a molecular weight of 513.56 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-naphthalen-2-ylethyl)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-naphthalen-2-ylethyl)oxolane-2-carboxamide
• PubChem CID: 163256671
• Molecular Formula: C27H27N7O4
• Molecular Weight: 513.56 g/mol
• Exact Mass: 513.21
• 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-naphthalen-2-ylethyl)oxolane-2-carboxamide
• SMILES: Cn1ccc(-c2cn([C@@H]3O[C@H](C(=O)NCCc4ccc5ccccc5c4)[C@@H](O)[C@H]3O)c3ncnc(N)c23)n1
• InChI: InChI=1S/C27H27N7O4/c1-33-11-9-19(32-33)18-13-34(25-20(18)24(28)30-14-31-25)27-22(36)21(35)23(38-27)26(37)29-10-8-15-6-7-16-4-2-3-5-17(16)12-15/h2-7,9,11-14,21-23,27,35-36H,8,10H2,1H3,(H,29,37)(H2,28,30,31)/t21-,22+,23-,27+/m0/s1
• InChIKey: NPDRXUBJWINEQZ-NBCVKUGOSA-N
• XLogP: 1.55
• TPSA: 153.34 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.56
LogP ≤ 5	1.55
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-naphthalen-2-ylethyl)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-naphthalen-2-ylethyl)oxolane-2-carboxamide (CID 163256671) 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-naphthalen-2-ylethyl)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-naphthalen-2-ylethyl)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-naphthalen-2-ylethyl)oxolane-2-carboxamide is Cn1ccc(-c2cn([C@@H]3O[C@H](C(=O)NCCc4ccc5ccccc5c4)[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-naphthalen-2-ylethyl)oxolane-2-carboxamide?

The InChIKey is NPDRXUBJWINEQZ-NBCVKUGOSA-N. The full InChI is InChI=1S/C27H27N7O4/c1-33-11-9-19(32-33)18-13-34(25-20(18)24(28)30-14-31-25)27-22(36)21(35)23(38-27)26(37)29-10-8-15-6-7-16-4-2-3-5-17(16)12-15/h2-7,9,11-14,21-23,27,35-36H,8,10H2,1H3,(H,29,37)(H2,28,30,31)/t21-,22+,23-,27+/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-naphthalen-2-ylethyl)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-naphthalen-2-ylethyl)oxolane-2-carboxamide has a molecular weight of 513.56 g/mol, XLogP of 1.55, 6 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-naphthalen-2-ylethyl)oxolane-2-carboxamide is sourced from PubChem (CID 163256671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).