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

C21H22N8O4 — CID 163256832

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-methyl-2-pyridinyl)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-methyl-2-pyridinyl)oxolane-2-carboxamide (PubChem CID 163256832) has the molecular formula C21H22N8O4 and a molecular weight of 450.46 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-methyl-2-pyridinyl)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-methyl-2-pyridinyl)oxolane-2-carboxamide
• PubChem CID: 163256832
• Molecular Formula: C21H22N8O4
• Molecular Weight: 450.46 g/mol
• Exact Mass: 450.18
• 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-methyl-2-pyridinyl)oxolane-2-carboxamide
• SMILES: Cc1cccnc1NC(=O)[C@H]1O[C@@H](n2cc(-c3ccn(C)n3)c3c(N)ncnc32)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C21H22N8O4/c1-10-4-3-6-23-18(10)26-20(32)16-14(30)15(31)21(33-16)29-8-11(12-5-7-28(2)27-12)13-17(22)24-9-25-19(13)29/h3-9,14-16,21,30-31H,1-2H3,(H2,22,24,25)(H,23,26,32)/t14-,15+,16-,21+/m0/s1
• InChIKey: HTNWBTNXZZAJGR-KGWSRGFLSA-N
• XLogP: 0.38
• TPSA: 166.23 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	450.46
LogP ≤ 5	0.38
H-Bond Donors ≤ 5	4
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-(3-methyl-2-pyridinyl)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-methyl-2-pyridinyl)oxolane-2-carboxamide (CID 163256832) 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-methyl-2-pyridinyl)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-methyl-2-pyridinyl)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-methyl-2-pyridinyl)oxolane-2-carboxamide is Cc1cccnc1NC(=O)[C@H]1O[C@@H](n2cc(-c3ccn(C)n3)c3c(N)ncnc32)[C@H](O)[C@@H]1O.

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-methyl-2-pyridinyl)oxolane-2-carboxamide?

The InChIKey is HTNWBTNXZZAJGR-KGWSRGFLSA-N. The full InChI is InChI=1S/C21H22N8O4/c1-10-4-3-6-23-18(10)26-20(32)16-14(30)15(31)21(33-16)29-8-11(12-5-7-28(2)27-12)13-17(22)24-9-25-19(13)29/h3-9,14-16,21,30-31H,1-2H3,(H2,22,24,25)(H,23,26,32)/t14-,15+,16-,21+/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-methyl-2-pyridinyl)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-methyl-2-pyridinyl)oxolane-2-carboxamide has a molecular weight of 450.46 g/mol, XLogP of 0.38, 4 rotatable bonds, 4 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-(3-methyl-2-pyridinyl)oxolane-2-carboxamide is sourced from PubChem (CID 163256832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).