(2S,3S,4R,5R)-5-[4-amino-5-(1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxy-N-(2-methoxyethyl)-N-piperidin-4-yloxolane-2-carboxamide

C23H32N8O5 — CID 163256810

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-methoxyethyl)-N-piperidin-4-yloxolane-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-methoxyethyl)-N-piperidin-4-yloxolane-2-carboxamide (PubChem CID 163256810) has the molecular formula C23H32N8O5 and a molecular weight of 500.56 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-methoxyethyl)-N-piperidin-4-yloxolane-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-methoxyethyl)-N-piperidin-4-yloxolane-2-carboxamide
• PubChem CID: 163256810
• Molecular Formula: C23H32N8O5
• Molecular Weight: 500.56 g/mol
• Exact Mass: 500.25
• 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-methoxyethyl)-N-piperidin-4-yloxolane-2-carboxamide
• SMILES: COCCN(C(=O)[C@H]1O[C@@H](n2cc(-c3ccn(C)n3)c3c(N)ncnc32)[C@H](O)[C@@H]1O)C1CCNCC1
• InChI: InChI=1S/C23H32N8O5/c1-29-8-5-15(28-29)14-11-31(21-16(14)20(24)26-12-27-21)23-18(33)17(32)19(36-23)22(34)30(9-10-35-2)13-3-6-25-7-4-13/h5,8,11-13,17-19,23,25,32-33H,3-4,6-7,9-10H2,1-2H3,(H2,24,26,27)/t17-,18+,19-,23+/m0/s1
• InChIKey: FKKFATWLLJEVRN-QPXQOZNCSA-N
• XLogP: -0.74
• TPSA: 165.81 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.56
LogP ≤ 5	-0.74
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-(2-methoxyethyl)-N-piperidin-4-yloxolane-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-methoxyethyl)-N-piperidin-4-yloxolane-2-carboxamide (CID 163256810) 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-methoxyethyl)-N-piperidin-4-yloxolane-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-methoxyethyl)-N-piperidin-4-yloxolane-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-methoxyethyl)-N-piperidin-4-yloxolane-2-carboxamide is COCCN(C(=O)[C@H]1O[C@@H](n2cc(-c3ccn(C)n3)c3c(N)ncnc32)[C@H](O)[C@@H]1O)C1CCNCC1.

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-methoxyethyl)-N-piperidin-4-yloxolane-2-carboxamide?

The InChIKey is FKKFATWLLJEVRN-QPXQOZNCSA-N. The full InChI is InChI=1S/C23H32N8O5/c1-29-8-5-15(28-29)14-11-31(21-16(14)20(24)26-12-27-21)23-18(33)17(32)19(36-23)22(34)30(9-10-35-2)13-3-6-25-7-4-13/h5,8,11-13,17-19,23,25,32-33H,3-4,6-7,9-10H2,1-2H3,(H2,24,26,27)/t17-,18+,19-,23+/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-methoxyethyl)-N-piperidin-4-yloxolane-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-methoxyethyl)-N-piperidin-4-yloxolane-2-carboxamide has a molecular weight of 500.56 g/mol, XLogP of -0.74, 7 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-(2-methoxyethyl)-N-piperidin-4-yloxolane-2-carboxamide is sourced from PubChem (CID 163256810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).