(2S,5R)-N-[[(2S)-1,4-dioxan-2-yl]methyl]-5-[[5-(2-methylbenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]oxane-2-carboxamide

C25H29N5O5 — CID 134283222

About (2S,5R)-N-[[(2S)-1,4-dioxan-2-yl]methyl]-5-[[5-(2-methylbenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]oxane-2-carboxamide

(2S,5R)-N-[[(2S)-1,4-dioxan-2-yl]methyl]-5-[[5-(2-methylbenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]oxane-2-carboxamide (PubChem CID 134283222) has the molecular formula C25H29N5O5 and a molecular weight of 479.54 g/mol. Its IUPAC name is (2S,5R)-N-[[(2S)-1,4-dioxan-2-yl]methyl]-5-[[5-(2-methylbenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]oxane-2-carboxamide.

Molecular Properties

• Compound Name: (2S,5R)-N-[[(2S)-1,4-dioxan-2-yl]methyl]-5-[[5-(2-methylbenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]oxane-2-carboxamide
• PubChem CID: 134283222
• Molecular Formula: C25H29N5O5
• Molecular Weight: 479.54 g/mol
• Exact Mass: 479.22
• IUPAC Name: (2S,5R)-N-[[(2S)-1,4-dioxan-2-yl]methyl]-5-[[5-(2-methylbenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]oxane-2-carboxamide
• SMILES: Cc1ccccc1C(=O)c1c[nH]c2ncnc(N[C@@H]3CC[C@@H](C(=O)NC[C@H]4COCCO4)OC3)c12
• InChI: InChI=1S/C25H29N5O5/c1-15-4-2-3-5-18(15)22(31)19-11-26-23-21(19)24(29-14-28-23)30-16-6-7-20(35-12-16)25(32)27-10-17-13-33-8-9-34-17/h2-5,11,14,16-17,20H,6-10,12-13H2,1H3,(H,27,32)(H2,26,28,29,30)/t16-,17+,20+/m1/s1
• InChIKey: FIEYOPIVOWBNMJ-UWVAXJGDSA-N
• XLogP: 1.99
• TPSA: 127.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	479.54
LogP ≤ 5	1.99
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-N-[[(2S)-1,4-dioxan-2-yl]methyl]-5-[[5-(2-methylbenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]oxane-2-carboxamide?

The IUPAC name of (2S,5R)-N-[[(2S)-1,4-dioxan-2-yl]methyl]-5-[[5-(2-methylbenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]oxane-2-carboxamide (CID 134283222) is (2S,5R)-N-[[(2S)-1,4-dioxan-2-yl]methyl]-5-[[5-(2-methylbenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]oxane-2-carboxamide.

What is the SMILES notation for (2S,5R)-N-[[(2S)-1,4-dioxan-2-yl]methyl]-5-[[5-(2-methylbenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]oxane-2-carboxamide?

The canonical SMILES for (2S,5R)-N-[[(2S)-1,4-dioxan-2-yl]methyl]-5-[[5-(2-methylbenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]oxane-2-carboxamide is Cc1ccccc1C(=O)c1c[nH]c2ncnc(N[C@@H]3CC[C@@H](C(=O)NC[C@H]4COCCO4)OC3)c12.

What is the InChIKey of (2S,5R)-N-[[(2S)-1,4-dioxan-2-yl]methyl]-5-[[5-(2-methylbenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]oxane-2-carboxamide?

The InChIKey is FIEYOPIVOWBNMJ-UWVAXJGDSA-N. The full InChI is InChI=1S/C25H29N5O5/c1-15-4-2-3-5-18(15)22(31)19-11-26-23-21(19)24(29-14-28-23)30-16-6-7-20(35-12-16)25(32)27-10-17-13-33-8-9-34-17/h2-5,11,14,16-17,20H,6-10,12-13H2,1H3,(H,27,32)(H2,26,28,29,30)/t16-,17+,20+/m1/s1.

What are the key properties of (2S,5R)-N-[[(2S)-1,4-dioxan-2-yl]methyl]-5-[[5-(2-methylbenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]oxane-2-carboxamide?

(2S,5R)-N-[[(2S)-1,4-dioxan-2-yl]methyl]-5-[[5-(2-methylbenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]oxane-2-carboxamide has a molecular weight of 479.54 g/mol, XLogP of 1.99, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,5R)-N-[[(2S)-1,4-dioxan-2-yl]methyl]-5-[[5-(2-methylbenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]oxane-2-carboxamide is sourced from PubChem (CID 134283222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).