ethyl 4-[2-[[6-[cyclopentylmethyl(ethyl)amino]-1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl]methylamino]pyrimidin-5-yl]oxybutanoate

C27H39N7O3 — CID 71738070

About ethyl 4-[2-[[6-[cyclopentylmethyl(ethyl)amino]-1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl]methylamino]pyrimidin-5-yl]oxybutanoate

ethyl 4-[2-[[6-[cyclopentylmethyl(ethyl)amino]-1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl]methylamino]pyrimidin-5-yl]oxybutanoate (PubChem CID 71738070) has the molecular formula C27H39N7O3 and a molecular weight of 509.66 g/mol. Its IUPAC name is ethyl 4-[2-[[6-[cyclopentylmethyl(ethyl)amino]-1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl]methylamino]pyrimidin-5-yl]oxybutanoate.

Molecular Properties

• Compound Name: ethyl 4-[2-[[6-[cyclopentylmethyl(ethyl)amino]-1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl]methylamino]pyrimidin-5-yl]oxybutanoate
• PubChem CID: 71738070
• Molecular Formula: C27H39N7O3
• Molecular Weight: 509.66 g/mol
• Exact Mass: 509.31
• IUPAC Name: ethyl 4-[2-[[6-[cyclopentylmethyl(ethyl)amino]-1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl]methylamino]pyrimidin-5-yl]oxybutanoate
• SMILES: CCOC(=O)CCCOc1cnc(NCc2cc3c(C)nn(C)c3nc2N(CC)CC2CCCC2)nc1
• InChI: InChI=1S/C27H39N7O3/c1-5-34(18-20-10-7-8-11-20)25-21(14-23-19(3)32-33(4)26(23)31-25)15-28-27-29-16-22(17-30-27)37-13-9-12-24(35)36-6-2/h14,16-17,20H,5-13,15,18H2,1-4H3,(H,28,29,30)
• InChIKey: RDQNSNKENDVPKR-UHFFFAOYSA-N
• XLogP: 4.42
• TPSA: 107.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.66
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[[6-[cyclopentylmethyl(ethyl)amino]-1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl]methylamino]pyrimidin-5-yl]oxybutanoate?

The IUPAC name of ethyl 4-[2-[[6-[cyclopentylmethyl(ethyl)amino]-1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl]methylamino]pyrimidin-5-yl]oxybutanoate (CID 71738070) is ethyl 4-[2-[[6-[cyclopentylmethyl(ethyl)amino]-1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl]methylamino]pyrimidin-5-yl]oxybutanoate.

What is the SMILES notation for ethyl 4-[2-[[6-[cyclopentylmethyl(ethyl)amino]-1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl]methylamino]pyrimidin-5-yl]oxybutanoate?

The canonical SMILES for ethyl 4-[2-[[6-[cyclopentylmethyl(ethyl)amino]-1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl]methylamino]pyrimidin-5-yl]oxybutanoate is CCOC(=O)CCCOc1cnc(NCc2cc3c(C)nn(C)c3nc2N(CC)CC2CCCC2)nc1.

What is the InChIKey of ethyl 4-[2-[[6-[cyclopentylmethyl(ethyl)amino]-1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl]methylamino]pyrimidin-5-yl]oxybutanoate?

The InChIKey is RDQNSNKENDVPKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39N7O3/c1-5-34(18-20-10-7-8-11-20)25-21(14-23-19(3)32-33(4)26(23)31-25)15-28-27-29-16-22(17-30-27)37-13-9-12-24(35)36-6-2/h14,16-17,20H,5-13,15,18H2,1-4H3,(H,28,29,30).

What are the key properties of ethyl 4-[2-[[6-[cyclopentylmethyl(ethyl)amino]-1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl]methylamino]pyrimidin-5-yl]oxybutanoate?

ethyl 4-[2-[[6-[cyclopentylmethyl(ethyl)amino]-1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl]methylamino]pyrimidin-5-yl]oxybutanoate has a molecular weight of 509.66 g/mol, XLogP of 4.42, 13 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[2-[[6-[cyclopentylmethyl(ethyl)amino]-1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl]methylamino]pyrimidin-5-yl]oxybutanoate is sourced from PubChem (CID 71738070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).