4-[[4-cyclopentyloxy-5-[4-(1H-imidazol-5-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide

C₂₉H₂₉N₇O₃ — CID 121353626

About 4-[[4-cyclopentyloxy-5-[4-(1H-imidazol-5-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide

4-[[4-cyclopentyloxy-5-[4-(1H-imidazol-5-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide (PubChem CID 121353626) has the molecular formula C₂₉H₂₉N₇O₃ and a molecular weight of 523.60 g/mol. Its IUPAC name is 4-[[4-cyclopentyloxy-5-[4-(1H-imidazol-5-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide.

Molecular Properties

• Compound Name: 4-[[4-cyclopentyloxy-5-[4-(1H-imidazol-5-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide
• PubChem CID: 121353626
• Molecular Formula: C₂₉H₂₉N₇O₃
• Molecular Weight: 523.60 g/mol
• Exact Mass: 523.23
• IUPAC Name: 4-[[4-cyclopentyloxy-5-[4-(1H-imidazol-5-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide
• SMILES: CNC(=O)c1ccc(Nc2nc(OC3CCCC3)c3c(-c4ccc(-c5cnc[nH]5)cc4)c[nH]c3n2)c(OC)c1
• InChI: InChI=1S/C29H29N7O3/c1-30-27(37)19-11-12-22(24(13-19)38-2)34-29-35-26-25(28(36-29)39-20-5-3-4-6-20)21(14-32-26)17-7-9-18(10-8-17)23-15-31-16-33-23/h7-16,20H,3-6H2,1-2H3,(H,30,37)(H,31,33)(H2,32,34,35,36)
• InChIKey: LKIVHCMCZYLVRF-UHFFFAOYSA-N
• XLogP: 5.45
• TPSA: 129.84 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.60
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[[4-cyclopentyloxy-5-[4-(1H-imidazol-5-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide?

The IUPAC name of 4-[[4-cyclopentyloxy-5-[4-(1H-imidazol-5-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide (CID 121353626) is 4-[[4-cyclopentyloxy-5-[4-(1H-imidazol-5-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide.

What is the SMILES notation for 4-[[4-cyclopentyloxy-5-[4-(1H-imidazol-5-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide?

The canonical SMILES for 4-[[4-cyclopentyloxy-5-[4-(1H-imidazol-5-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide is CNC(=O)c1ccc(Nc2nc(OC3CCCC3)c3c(-c4ccc(-c5cnc[nH]5)cc4)c[nH]c3n2)c(OC)c1.

What is the InChIKey of 4-[[4-cyclopentyloxy-5-[4-(1H-imidazol-5-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide?

The InChIKey is LKIVHCMCZYLVRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N7O3/c1-30-27(37)19-11-12-22(24(13-19)38-2)34-29-35-26-25(28(36-29)39-20-5-3-4-6-20)21(14-32-26)17-7-9-18(10-8-17)23-15-31-16-33-23/h7-16,20H,3-6H2,1-2H3,(H,30,37)(H,31,33)(H2,32,34,35,36).

What are the key properties of 4-[[4-cyclopentyloxy-5-[4-(1H-imidazol-5-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide?

4-[[4-cyclopentyloxy-5-[4-(1H-imidazol-5-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide has a molecular weight of 523.60 g/mol, XLogP of 5.45, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-cyclopentyloxy-5-[4-(1H-imidazol-5-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide is sourced from PubChem (CID 121353626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 121353626 — identifiers, structure, computed properties (public domain)

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