N-[4-[[7-[(3aR,4R,6R,6aR)-2,2,6-trimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-iodopyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]acetamide

C22H24IN5O4 — CID 175677549

About N-[4-[[7-[(3aR,4R,6R,6aR)-2,2,6-trimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-iodopyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]acetamide

N-[4-[[7-[(3aR,4R,6R,6aR)-2,2,6-trimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-iodopyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]acetamide (PubChem CID 175677549) has the molecular formula C22H24IN5O4 and a molecular weight of 549.37 g/mol. Its IUPAC name is N-[4-[[7-[(3aR,4R,6R,6aR)-2,2,6-trimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-iodopyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]acetamide.

Molecular Properties

• Compound Name: N-[4-[[7-[(3aR,4R,6R,6aR)-2,2,6-trimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-iodopyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]acetamide
• PubChem CID: 175677549
• Molecular Formula: C22H24IN5O4
• Molecular Weight: 549.37 g/mol
• Exact Mass: 549.09
• IUPAC Name: N-[4-[[7-[(3aR,4R,6R,6aR)-2,2,6-trimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-iodopyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]acetamide
• SMILES: CC(=O)Nc1ccc(Nc2ncnc3c2c(I)cn3[C@@H]2O[C@H](C)[C@H]3OC(C)(C)O[C@H]32)cc1
• InChI: InChI=1S/C22H24IN5O4/c1-11-17-18(32-22(3,4)31-17)21(30-11)28-9-15(23)16-19(24-10-25-20(16)28)27-14-7-5-13(6-8-14)26-12(2)29/h5-11,17-18,21H,1-4H3,(H,26,29)(H,24,25,27)/t11-,17-,18-,21-/m1/s1
• InChIKey: ICKBIULQFMUVDP-PTCKGGSZSA-N
• XLogP: 4.18
• TPSA: 99.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.37
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[[7-[(3aR,4R,6R,6aR)-2,2,6-trimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-iodopyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]acetamide?

The IUPAC name of N-[4-[[7-[(3aR,4R,6R,6aR)-2,2,6-trimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-iodopyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]acetamide (CID 175677549) is N-[4-[[7-[(3aR,4R,6R,6aR)-2,2,6-trimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-iodopyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]acetamide.

What is the SMILES notation for N-[4-[[7-[(3aR,4R,6R,6aR)-2,2,6-trimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-iodopyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]acetamide?

The canonical SMILES for N-[4-[[7-[(3aR,4R,6R,6aR)-2,2,6-trimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-iodopyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]acetamide is CC(=O)Nc1ccc(Nc2ncnc3c2c(I)cn3[C@@H]2O[C@H](C)[C@H]3OC(C)(C)O[C@H]32)cc1.

What is the InChIKey of N-[4-[[7-[(3aR,4R,6R,6aR)-2,2,6-trimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-iodopyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]acetamide?

The InChIKey is ICKBIULQFMUVDP-PTCKGGSZSA-N. The full InChI is InChI=1S/C22H24IN5O4/c1-11-17-18(32-22(3,4)31-17)21(30-11)28-9-15(23)16-19(24-10-25-20(16)28)27-14-7-5-13(6-8-14)26-12(2)29/h5-11,17-18,21H,1-4H3,(H,26,29)(H,24,25,27)/t11-,17-,18-,21-/m1/s1.

What are the key properties of N-[4-[[7-[(3aR,4R,6R,6aR)-2,2,6-trimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-iodopyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]acetamide?

N-[4-[[7-[(3aR,4R,6R,6aR)-2,2,6-trimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-iodopyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]acetamide has a molecular weight of 549.37 g/mol, XLogP of 4.18, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[7-[(3aR,4R,6R,6aR)-2,2,6-trimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-iodopyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]acetamide is sourced from PubChem (CID 175677549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).