4-[4-(ethylamino)cyclohexyl]oxy-N-[1-(oxan-4-yl)pyrazol-4-yl]-5-[(2E)-penta-2,4-dien-2-yl]pyrrolo[3,2-d]pyrimidin-2-amine;molecular hydrogen

C27H39N7O2 — CID 145409670

About 4-[4-(ethylamino)cyclohexyl]oxy-N-[1-(oxan-4-yl)pyrazol-4-yl]-5-[(2E)-penta-2,4-dien-2-yl]pyrrolo[3,2-d]pyrimidin-2-amine;molecular hydrogen

4-[4-(ethylamino)cyclohexyl]oxy-N-[1-(oxan-4-yl)pyrazol-4-yl]-5-[(2E)-penta-2,4-dien-2-yl]pyrrolo[3,2-d]pyrimidin-2-amine;molecular hydrogen (PubChem CID 145409670) has the molecular formula C27H39N7O2 and a molecular weight of 493.66 g/mol. Its IUPAC name is 4-[4-(ethylamino)cyclohexyl]oxy-N-[1-(oxan-4-yl)pyrazol-4-yl]-5-[(2E)-penta-2,4-dien-2-yl]pyrrolo[3,2-d]pyrimidin-2-amine;molecular hydrogen.

Molecular Properties

• Compound Name: 4-[4-(ethylamino)cyclohexyl]oxy-N-[1-(oxan-4-yl)pyrazol-4-yl]-5-[(2E)-penta-2,4-dien-2-yl]pyrrolo[3,2-d]pyrimidin-2-amine;molecular hydrogen
• PubChem CID: 145409670
• Molecular Formula: C27H39N7O2
• Molecular Weight: 493.66 g/mol
• Exact Mass: 493.32
• IUPAC Name: 4-[4-(ethylamino)cyclohexyl]oxy-N-[1-(oxan-4-yl)pyrazol-4-yl]-5-[(2E)-penta-2,4-dien-2-yl]pyrrolo[3,2-d]pyrimidin-2-amine;molecular hydrogen
• SMILES: C=C/C=C(\C)n1ccc2nc(Nc3cnn(C4CCOCC4)c3)nc(OC3CCC(NCC)CC3)c21.[H][H]
• InChI: InChI=1S/C27H37N7O2.H2/c1-4-6-19(3)33-14-11-24-25(33)26(36-23-9-7-20(8-10-23)28-5-2)32-27(31-24)30-21-17-29-34(18-21)22-12-15-35-16-13-22;/h4,6,11,14,17-18,20,22-23,28H,1,5,7-10,12-13,15-16H2,2-3H3,(H,30,31,32);1H/b19-6+
• InChIKey: KVABPVBORBDXJV-HKPLGMKZSA-N
• XLogP: 5.32
• TPSA: 91.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.66
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-(ethylamino)cyclohexyl]oxy-N-[1-(oxan-4-yl)pyrazol-4-yl]-5-[(2E)-penta-2,4-dien-2-yl]pyrrolo[3,2-d]pyrimidin-2-amine;molecular hydrogen?

The IUPAC name of 4-[4-(ethylamino)cyclohexyl]oxy-N-[1-(oxan-4-yl)pyrazol-4-yl]-5-[(2E)-penta-2,4-dien-2-yl]pyrrolo[3,2-d]pyrimidin-2-amine;molecular hydrogen (CID 145409670) is 4-[4-(ethylamino)cyclohexyl]oxy-N-[1-(oxan-4-yl)pyrazol-4-yl]-5-[(2E)-penta-2,4-dien-2-yl]pyrrolo[3,2-d]pyrimidin-2-amine;molecular hydrogen.

What is the SMILES notation for 4-[4-(ethylamino)cyclohexyl]oxy-N-[1-(oxan-4-yl)pyrazol-4-yl]-5-[(2E)-penta-2,4-dien-2-yl]pyrrolo[3,2-d]pyrimidin-2-amine;molecular hydrogen?

The canonical SMILES for 4-[4-(ethylamino)cyclohexyl]oxy-N-[1-(oxan-4-yl)pyrazol-4-yl]-5-[(2E)-penta-2,4-dien-2-yl]pyrrolo[3,2-d]pyrimidin-2-amine;molecular hydrogen is C=C/C=C(\C)n1ccc2nc(Nc3cnn(C4CCOCC4)c3)nc(OC3CCC(NCC)CC3)c21.[H][H].

What is the InChIKey of 4-[4-(ethylamino)cyclohexyl]oxy-N-[1-(oxan-4-yl)pyrazol-4-yl]-5-[(2E)-penta-2,4-dien-2-yl]pyrrolo[3,2-d]pyrimidin-2-amine;molecular hydrogen?

The InChIKey is KVABPVBORBDXJV-HKPLGMKZSA-N. The full InChI is InChI=1S/C27H37N7O2.H2/c1-4-6-19(3)33-14-11-24-25(33)26(36-23-9-7-20(8-10-23)28-5-2)32-27(31-24)30-21-17-29-34(18-21)22-12-15-35-16-13-22;/h4,6,11,14,17-18,20,22-23,28H,1,5,7-10,12-13,15-16H2,2-3H3,(H,30,31,32);1H/b19-6+;.

What are the key properties of 4-[4-(ethylamino)cyclohexyl]oxy-N-[1-(oxan-4-yl)pyrazol-4-yl]-5-[(2E)-penta-2,4-dien-2-yl]pyrrolo[3,2-d]pyrimidin-2-amine;molecular hydrogen?

4-[4-(ethylamino)cyclohexyl]oxy-N-[1-(oxan-4-yl)pyrazol-4-yl]-5-[(2E)-penta-2,4-dien-2-yl]pyrrolo[3,2-d]pyrimidin-2-amine;molecular hydrogen has a molecular weight of 493.66 g/mol, XLogP of 5.32, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(ethylamino)cyclohexyl]oxy-N-[1-(oxan-4-yl)pyrazol-4-yl]-5-[(2E)-penta-2,4-dien-2-yl]pyrrolo[3,2-d]pyrimidin-2-amine;molecular hydrogen is sourced from PubChem (CID 145409670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).