(2S,3S,4R,5R)-5-[4-amino-5-(1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxy-N-(4,5,6,7-tetrahydro-3H-benzimidazol-5-yl)oxolane-2-carboxamide

C22H25N9O4 — CID 163256725

About (2S,3S,4R,5R)-5-[4-amino-5-(1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxy-N-(4,5,6,7-tetrahydro-3H-benzimidazol-5-yl)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-(4,5,6,7-tetrahydro-3H-benzimidazol-5-yl)oxolane-2-carboxamide (PubChem CID 163256725) has the molecular formula C22H25N9O4 and a molecular weight of 479.50 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-(4,5,6,7-tetrahydro-3H-benzimidazol-5-yl)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-(4,5,6,7-tetrahydro-3H-benzimidazol-5-yl)oxolane-2-carboxamide
• PubChem CID: 163256725
• Molecular Formula: C22H25N9O4
• Molecular Weight: 479.50 g/mol
• Exact Mass: 479.20
• 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-(4,5,6,7-tetrahydro-3H-benzimidazol-5-yl)oxolane-2-carboxamide
• SMILES: Cn1ccc(-c2cn([C@@H]3O[C@H](C(=O)NC4CCc5nc[nH]c5C4)[C@@H](O)[C@H]3O)c3ncnc(N)c23)n1
• InChI: InChI=1S/C22H25N9O4/c1-30-5-4-12(29-30)11-7-31(20-15(11)19(23)26-9-27-20)22-17(33)16(32)18(35-22)21(34)28-10-2-3-13-14(6-10)25-8-24-13/h4-5,7-10,16-18,22,32-33H,2-3,6H2,1H3,(H,24,25)(H,28,34)(H2,23,26,27)/t10?,16-,17+,18-,22+/m0/s1
• InChIKey: DHFFBRYFHFPZFD-ZQOQXOFYSA-N
• XLogP: -0.57
• TPSA: 182.02 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.50
LogP ≤ 5	-0.57
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

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-(4,5,6,7-tetrahydro-3H-benzimidazol-5-yl)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-(4,5,6,7-tetrahydro-3H-benzimidazol-5-yl)oxolane-2-carboxamide (CID 163256725) is (2S,3S,4R,5R)-5-[4-amino-5-(1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxy-N-(4,5,6,7-tetrahydro-3H-benzimidazol-5-yl)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-(4,5,6,7-tetrahydro-3H-benzimidazol-5-yl)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-(4,5,6,7-tetrahydro-3H-benzimidazol-5-yl)oxolane-2-carboxamide is Cn1ccc(-c2cn([C@@H]3O[C@H](C(=O)NC4CCc5nc[nH]c5C4)[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-(4,5,6,7-tetrahydro-3H-benzimidazol-5-yl)oxolane-2-carboxamide?

The InChIKey is DHFFBRYFHFPZFD-ZQOQXOFYSA-N. The full InChI is InChI=1S/C22H25N9O4/c1-30-5-4-12(29-30)11-7-31(20-15(11)19(23)26-9-27-20)22-17(33)16(32)18(35-22)21(34)28-10-2-3-13-14(6-10)25-8-24-13/h4-5,7-10,16-18,22,32-33H,2-3,6H2,1H3,(H,24,25)(H,28,34)(H2,23,26,27)/t10?,16-,17+,18-,22+/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-(4,5,6,7-tetrahydro-3H-benzimidazol-5-yl)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-(4,5,6,7-tetrahydro-3H-benzimidazol-5-yl)oxolane-2-carboxamide has a molecular weight of 479.50 g/mol, XLogP of -0.57, 4 rotatable bonds, 5 hydrogen bond donors, and 11 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-(4,5,6,7-tetrahydro-3H-benzimidazol-5-yl)oxolane-2-carboxamide is sourced from PubChem (CID 163256725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).