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

C21H27N7O5 — CID 170777233

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-hydroxycyclohexyl)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-hydroxycyclohexyl)oxolane-2-carboxamide (PubChem CID 170777233) has the molecular formula C21H27N7O5 and a molecular weight of 457.49 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-hydroxycyclohexyl)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-hydroxycyclohexyl)oxolane-2-carboxamide
• PubChem CID: 170777233
• Molecular Formula: C21H27N7O5
• Molecular Weight: 457.49 g/mol
• Exact Mass: 457.21
• 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-hydroxycyclohexyl)oxolane-2-carboxamide
• SMILES: Cn1ccc(-c2cn([C@@H]3O[C@H](C(=O)NC4CCC(O)CC4)[C@@H](O)[C@H]3O)c3ncnc(N)c23)n1
• InChI: InChI=1S/C21H27N7O5/c1-27-7-6-13(26-27)12-8-28(19-14(12)18(22)23-9-24-19)21-16(31)15(30)17(33-21)20(32)25-10-2-4-11(29)5-3-10/h6-11,15-17,21,29-31H,2-5H2,1H3,(H,25,32)(H2,22,23,24)/t10?,11?,15-,16+,17-,21+/m0/s1
• InChIKey: MZLXOTJGPASSIG-IOMWDEJLSA-N
• XLogP: -0.55
• TPSA: 173.57 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	457.49
LogP ≤ 5	-0.55
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-hydroxycyclohexyl)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-hydroxycyclohexyl)oxolane-2-carboxamide (CID 170777233) 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-hydroxycyclohexyl)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-hydroxycyclohexyl)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-hydroxycyclohexyl)oxolane-2-carboxamide is Cn1ccc(-c2cn([C@@H]3O[C@H](C(=O)NC4CCC(O)CC4)[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-hydroxycyclohexyl)oxolane-2-carboxamide?

The InChIKey is MZLXOTJGPASSIG-IOMWDEJLSA-N. The full InChI is InChI=1S/C21H27N7O5/c1-27-7-6-13(26-27)12-8-28(19-14(12)18(22)23-9-24-19)21-16(31)15(30)17(33-21)20(32)25-10-2-4-11(29)5-3-10/h6-11,15-17,21,29-31H,2-5H2,1H3,(H,25,32)(H2,22,23,24)/t10?,11?,15-,16+,17-,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-(4-hydroxycyclohexyl)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-hydroxycyclohexyl)oxolane-2-carboxamide has a molecular weight of 457.49 g/mol, XLogP of -0.55, 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-hydroxycyclohexyl)oxolane-2-carboxamide is sourced from PubChem (CID 170777233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).