(7R)-7-ethyl-2-[6-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,3-d]pyrimidin-7-yl]-5,6-dihydrocyclopenta[b]pyridin-7-ol

C₂₈H₃₃N₇O — CID 170327195

About (7R)-7-ethyl-2-[6-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,3-d]pyrimidin-7-yl]-5,6-dihydrocyclopenta[b]pyridin-7-ol

(7R)-7-ethyl-2-[6-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,3-d]pyrimidin-7-yl]-5,6-dihydrocyclopenta[b]pyridin-7-ol (PubChem CID 170327195) has the molecular formula C₂₈H₃₃N₇O and a molecular weight of 483.62 g/mol. Its IUPAC name is (7R)-7-ethyl-2-[6-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,3-d]pyrimidin-7-yl]-5,6-dihydrocyclopenta[b]pyridin-7-ol.

Molecular Properties

• Compound Name: (7R)-7-ethyl-2-[6-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,3-d]pyrimidin-7-yl]-5,6-dihydrocyclopenta[b]pyridin-7-ol
• PubChem CID: 170327195
• Molecular Formula: C₂₈H₃₃N₇O
• Molecular Weight: 483.62 g/mol
• Exact Mass: 483.27
• IUPAC Name: (7R)-7-ethyl-2-[6-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,3-d]pyrimidin-7-yl]-5,6-dihydrocyclopenta[b]pyridin-7-ol
• SMILES: CC[C@@]1(O)CCc2ccc(-n3c(C)cc4cnc(Nc5ccc(N6CCN(C)CC6)cc5)nc43)nc21
• InChI: InChI=1S/C28H33N7O/c1-4-28(36)12-11-20-5-10-24(31-25(20)28)35-19(2)17-21-18-29-27(32-26(21)35)30-22-6-8-23(9-7-22)34-15-13-33(3)14-16-34/h5-10,17-18,36H,4,11-16H2,1-3H3,(H,29,30,32)/t28-/m1/s1
• InChIKey: ZCWPLFGYKSAOLL-MUUNZHRXSA-N
• XLogP: 4.16
• TPSA: 82.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	483.62
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (7R)-7-ethyl-2-[6-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,3-d]pyrimidin-7-yl]-5,6-dihydrocyclopenta[b]pyridin-7-ol?

The IUPAC name of (7R)-7-ethyl-2-[6-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,3-d]pyrimidin-7-yl]-5,6-dihydrocyclopenta[b]pyridin-7-ol (CID 170327195) is (7R)-7-ethyl-2-[6-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,3-d]pyrimidin-7-yl]-5,6-dihydrocyclopenta[b]pyridin-7-ol.

What is the SMILES notation for (7R)-7-ethyl-2-[6-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,3-d]pyrimidin-7-yl]-5,6-dihydrocyclopenta[b]pyridin-7-ol?

The canonical SMILES for (7R)-7-ethyl-2-[6-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,3-d]pyrimidin-7-yl]-5,6-dihydrocyclopenta[b]pyridin-7-ol is CC[C@@]1(O)CCc2ccc(-n3c(C)cc4cnc(Nc5ccc(N6CCN(C)CC6)cc5)nc43)nc21.

What is the InChIKey of (7R)-7-ethyl-2-[6-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,3-d]pyrimidin-7-yl]-5,6-dihydrocyclopenta[b]pyridin-7-ol?

The InChIKey is ZCWPLFGYKSAOLL-MUUNZHRXSA-N. The full InChI is InChI=1S/C28H33N7O/c1-4-28(36)12-11-20-5-10-24(31-25(20)28)35-19(2)17-21-18-29-27(32-26(21)35)30-22-6-8-23(9-7-22)34-15-13-33(3)14-16-34/h5-10,17-18,36H,4,11-16H2,1-3H3,(H,29,30,32)/t28-/m1/s1.

What are the key properties of (7R)-7-ethyl-2-[6-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,3-d]pyrimidin-7-yl]-5,6-dihydrocyclopenta[b]pyridin-7-ol?

(7R)-7-ethyl-2-[6-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,3-d]pyrimidin-7-yl]-5,6-dihydrocyclopenta[b]pyridin-7-ol has a molecular weight of 483.62 g/mol, XLogP of 4.16, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (7R)-7-ethyl-2-[6-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,3-d]pyrimidin-7-yl]-5,6-dihydrocyclopenta[b]pyridin-7-ol is sourced from PubChem (CID 170327195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 170327195 — identifiers, structure, computed properties (public domain)

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