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

C23H32N8O5 — CID 163256733

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-hydroxypropyl)-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-(3-hydroxypropyl)-N-piperidin-4-yloxolane-2-carboxamide (PubChem CID 163256733) 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-(3-hydroxypropyl)-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-(3-hydroxypropyl)-N-piperidin-4-yloxolane-2-carboxamide
• PubChem CID: 163256733
• 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-(3-hydroxypropyl)-N-piperidin-4-yloxolane-2-carboxamide
• SMILES: Cn1ccc(-c2cn([C@@H]3O[C@H](C(=O)N(CCCO)C4CCNCC4)[C@@H](O)[C@H]3O)c3ncnc(N)c23)n1
• InChI: InChI=1S/C23H32N8O5/c1-29-9-5-15(28-29)14-11-31(21-16(14)20(24)26-12-27-21)23-18(34)17(33)19(36-23)22(35)30(8-2-10-32)13-3-6-25-7-4-13/h5,9,11-13,17-19,23,25,32-34H,2-4,6-8,10H2,1H3,(H2,24,26,27)/t17-,18+,19-,23+/m0/s1
• InChIKey: WVSAPZUAESNDAY-QPXQOZNCSA-N
• XLogP: -1.00
• TPSA: 176.81 Ų
• H-Bond Donors: 5
• 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	-1.00
H-Bond Donors ≤ 5	5
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-hydroxypropyl)-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-(3-hydroxypropyl)-N-piperidin-4-yloxolane-2-carboxamide (CID 163256733) 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-hydroxypropyl)-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-(3-hydroxypropyl)-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-(3-hydroxypropyl)-N-piperidin-4-yloxolane-2-carboxamide is Cn1ccc(-c2cn([C@@H]3O[C@H](C(=O)N(CCCO)C4CCNCC4)[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-hydroxypropyl)-N-piperidin-4-yloxolane-2-carboxamide?

The InChIKey is WVSAPZUAESNDAY-QPXQOZNCSA-N. The full InChI is InChI=1S/C23H32N8O5/c1-29-9-5-15(28-29)14-11-31(21-16(14)20(24)26-12-27-21)23-18(34)17(33)19(36-23)22(35)30(8-2-10-32)13-3-6-25-7-4-13/h5,9,11-13,17-19,23,25,32-34H,2-4,6-8,10H2,1H3,(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-(3-hydroxypropyl)-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-(3-hydroxypropyl)-N-piperidin-4-yloxolane-2-carboxamide has a molecular weight of 500.56 g/mol, XLogP of -1.00, 7 rotatable bonds, 5 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-hydroxypropyl)-N-piperidin-4-yloxolane-2-carboxamide is sourced from PubChem (CID 163256733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).