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

C25H28N8O5 — CID 163256824

About (2S,3S,4R,5R)-5-[4-amino-5-(1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxy-N-(3-morpholin-4-ylphenyl)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-(3-morpholin-4-ylphenyl)oxolane-2-carboxamide (PubChem CID 163256824) has the molecular formula C25H28N8O5 and a molecular weight of 520.55 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-(3-morpholin-4-ylphenyl)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-(3-morpholin-4-ylphenyl)oxolane-2-carboxamide
• PubChem CID: 163256824
• Molecular Formula: C25H28N8O5
• Molecular Weight: 520.55 g/mol
• Exact Mass: 520.22
• 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-(3-morpholin-4-ylphenyl)oxolane-2-carboxamide
• SMILES: Cn1ccc(-c2cn([C@@H]3O[C@H](C(=O)Nc4cccc(N5CCOCC5)c4)[C@@H](O)[C@H]3O)c3ncnc(N)c23)n1
• InChI: InChI=1S/C25H28N8O5/c1-31-6-5-17(30-31)16-12-33(23-18(16)22(26)27-13-28-23)25-20(35)19(34)21(38-25)24(36)29-14-3-2-4-15(11-14)32-7-9-37-10-8-32/h2-6,11-13,19-21,25,34-35H,7-10H2,1H3,(H,29,36)(H2,26,27,28)/t19-,20+,21-,25+/m0/s1
• InChIKey: OANRTANFPNONSP-UGCAPWQASA-N
• XLogP: 0.51
• TPSA: 165.81 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.55
LogP ≤ 5	0.51
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

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-(3-morpholin-4-ylphenyl)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-(3-morpholin-4-ylphenyl)oxolane-2-carboxamide (CID 163256824) is (2S,3S,4R,5R)-5-[4-amino-5-(1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxy-N-(3-morpholin-4-ylphenyl)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-(3-morpholin-4-ylphenyl)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-(3-morpholin-4-ylphenyl)oxolane-2-carboxamide is Cn1ccc(-c2cn([C@@H]3O[C@H](C(=O)Nc4cccc(N5CCOCC5)c4)[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-(3-morpholin-4-ylphenyl)oxolane-2-carboxamide?

The InChIKey is OANRTANFPNONSP-UGCAPWQASA-N. The full InChI is InChI=1S/C25H28N8O5/c1-31-6-5-17(30-31)16-12-33(23-18(16)22(26)27-13-28-23)25-20(35)19(34)21(38-25)24(36)29-14-3-2-4-15(11-14)32-7-9-37-10-8-32/h2-6,11-13,19-21,25,34-35H,7-10H2,1H3,(H,29,36)(H2,26,27,28)/t19-,20+,21-,25+/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-(3-morpholin-4-ylphenyl)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-(3-morpholin-4-ylphenyl)oxolane-2-carboxamide has a molecular weight of 520.55 g/mol, XLogP of 0.51, 5 rotatable bonds, 4 hydrogen bond donors, and 12 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-(3-morpholin-4-ylphenyl)oxolane-2-carboxamide is sourced from PubChem (CID 163256824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).