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

C29H36N8O6 — CID 170557666

About (2S,3S,4R,5R)-5-[4-[(2,4-dimethoxyphenyl)methylamino]-5-(1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxy-N-[(3S)-piperidin-3-yl]oxolane-2-carboxamide

(2S,3S,4R,5R)-5-[4-[(2,4-dimethoxyphenyl)methylamino]-5-(1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxy-N-[(3S)-piperidin-3-yl]oxolane-2-carboxamide (PubChem CID 170557666) has the molecular formula C29H36N8O6 and a molecular weight of 592.66 g/mol. Its IUPAC name is (2S,3S,4R,5R)-5-[4-[(2,4-dimethoxyphenyl)methylamino]-5-(1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxy-N-[(3S)-piperidin-3-yl]oxolane-2-carboxamide.

Molecular Properties

• Compound Name: (2S,3S,4R,5R)-5-[4-[(2,4-dimethoxyphenyl)methylamino]-5-(1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxy-N-[(3S)-piperidin-3-yl]oxolane-2-carboxamide
• PubChem CID: 170557666
• Molecular Formula: C29H36N8O6
• Molecular Weight: 592.66 g/mol
• Exact Mass: 592.28
• IUPAC Name: (2S,3S,4R,5R)-5-[4-[(2,4-dimethoxyphenyl)methylamino]-5-(1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxy-N-[(3S)-piperidin-3-yl]oxolane-2-carboxamide
• SMILES: COc1ccc(CNc2ncnc3c2c(-c2ccn(C)n2)cn3[C@@H]2O[C@H](C(=O)N[C@H]3CCCNC3)[C@@H](O)[C@H]2O)c(OC)c1
• InChI: InChI=1S/C29H36N8O6/c1-36-10-8-20(35-36)19-14-37(29-24(39)23(38)25(43-29)28(40)34-17-5-4-9-30-13-17)27-22(19)26(32-15-33-27)31-12-16-6-7-18(41-2)11-21(16)42-3/h6-8,10-11,14-15,17,23-25,29-30,38-39H,4-5,9,12-13H2,1-3H3,(H,34,40)(H,31,32,33)/t17-,23-,24+,25-,29+/m0/s1
• InChIKey: AFOFXYUBJVEXIX-FCXIWSFYSA-N
• XLogP: 0.95
• TPSA: 169.84 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.66
LogP ≤ 5	0.95
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5R)-5-[4-[(2,4-dimethoxyphenyl)methylamino]-5-(1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxy-N-[(3S)-piperidin-3-yl]oxolane-2-carboxamide?

The IUPAC name of (2S,3S,4R,5R)-5-[4-[(2,4-dimethoxyphenyl)methylamino]-5-(1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxy-N-[(3S)-piperidin-3-yl]oxolane-2-carboxamide (CID 170557666) is (2S,3S,4R,5R)-5-[4-[(2,4-dimethoxyphenyl)methylamino]-5-(1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxy-N-[(3S)-piperidin-3-yl]oxolane-2-carboxamide.

What is the SMILES notation for (2S,3S,4R,5R)-5-[4-[(2,4-dimethoxyphenyl)methylamino]-5-(1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxy-N-[(3S)-piperidin-3-yl]oxolane-2-carboxamide?

The canonical SMILES for (2S,3S,4R,5R)-5-[4-[(2,4-dimethoxyphenyl)methylamino]-5-(1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxy-N-[(3S)-piperidin-3-yl]oxolane-2-carboxamide is COc1ccc(CNc2ncnc3c2c(-c2ccn(C)n2)cn3[C@@H]2O[C@H](C(=O)N[C@H]3CCCNC3)[C@@H](O)[C@H]2O)c(OC)c1.

What is the InChIKey of (2S,3S,4R,5R)-5-[4-[(2,4-dimethoxyphenyl)methylamino]-5-(1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxy-N-[(3S)-piperidin-3-yl]oxolane-2-carboxamide?

The InChIKey is AFOFXYUBJVEXIX-FCXIWSFYSA-N. The full InChI is InChI=1S/C29H36N8O6/c1-36-10-8-20(35-36)19-14-37(29-24(39)23(38)25(43-29)28(40)34-17-5-4-9-30-13-17)27-22(19)26(32-15-33-27)31-12-16-6-7-18(41-2)11-21(16)42-3/h6-8,10-11,14-15,17,23-25,29-30,38-39H,4-5,9,12-13H2,1-3H3,(H,34,40)(H,31,32,33)/t17-,23-,24+,25-,29+/m0/s1.

What are the key properties of (2S,3S,4R,5R)-5-[4-[(2,4-dimethoxyphenyl)methylamino]-5-(1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxy-N-[(3S)-piperidin-3-yl]oxolane-2-carboxamide?

(2S,3S,4R,5R)-5-[4-[(2,4-dimethoxyphenyl)methylamino]-5-(1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxy-N-[(3S)-piperidin-3-yl]oxolane-2-carboxamide has a molecular weight of 592.66 g/mol, XLogP of 0.95, 9 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,4R,5R)-5-[4-[(2,4-dimethoxyphenyl)methylamino]-5-(1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxy-N-[(3S)-piperidin-3-yl]oxolane-2-carboxamide is sourced from PubChem (CID 170557666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).