N-ethenyl-N-methylethanamine;4-[(4-hydroxycyclohexyl)amino]-2-[4-(4-methylpiperazin-1-yl)phenyl]-[1,2]oxazolo[5,4-d]pyrimidin-3-one

C27H39N7O3 — CID 171622769

About N-ethenyl-N-methylethanamine;4-[(4-hydroxycyclohexyl)amino]-2-[4-(4-methylpiperazin-1-yl)phenyl]-[1,2]oxazolo[5,4-d]pyrimidin-3-one

N-ethenyl-N-methylethanamine;4-[(4-hydroxycyclohexyl)amino]-2-[4-(4-methylpiperazin-1-yl)phenyl]-[1,2]oxazolo[5,4-d]pyrimidin-3-one (PubChem CID 171622769) has the molecular formula C27H39N7O3 and a molecular weight of 509.66 g/mol. Its IUPAC name is N-ethenyl-N-methylethanamine;4-[(4-hydroxycyclohexyl)amino]-2-[4-(4-methylpiperazin-1-yl)phenyl]-[1,2]oxazolo[5,4-d]pyrimidin-3-one.

Molecular Properties

• Compound Name: N-ethenyl-N-methylethanamine;4-[(4-hydroxycyclohexyl)amino]-2-[4-(4-methylpiperazin-1-yl)phenyl]-[1,2]oxazolo[5,4-d]pyrimidin-3-one
• PubChem CID: 171622769
• Molecular Formula: C27H39N7O3
• Molecular Weight: 509.66 g/mol
• Exact Mass: 509.31
• IUPAC Name: N-ethenyl-N-methylethanamine;4-[(4-hydroxycyclohexyl)amino]-2-[4-(4-methylpiperazin-1-yl)phenyl]-[1,2]oxazolo[5,4-d]pyrimidin-3-one
• SMILES: C=CN(C)CC.CN1CCN(c2ccc(-n3oc4ncnc(NC5CCC(O)CC5)c4c3=O)cc2)CC1
• InChI: InChI=1S/C22H28N6O3.C5H11N/c1-26-10-12-27(13-11-26)16-4-6-17(7-5-16)28-22(30)19-20(23-14-24-21(19)31-28)25-15-2-8-18(29)9-3-15;1-4-6(3)5-2/h4-7,14-15,18,29H,2-3,8-13H2,1H3,(H,23,24,25);4H,1,5H2,2-3H3
• InChIKey: ZCLRLGLTLITRLZ-UHFFFAOYSA-N
• XLogP: 2.92
• TPSA: 102.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.66
LogP ≤ 5	2.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-ethenyl-N-methylethanamine;4-[(4-hydroxycyclohexyl)amino]-2-[4-(4-methylpiperazin-1-yl)phenyl]-[1,2]oxazolo[5,4-d]pyrimidin-3-one?

The IUPAC name of N-ethenyl-N-methylethanamine;4-[(4-hydroxycyclohexyl)amino]-2-[4-(4-methylpiperazin-1-yl)phenyl]-[1,2]oxazolo[5,4-d]pyrimidin-3-one (CID 171622769) is N-ethenyl-N-methylethanamine;4-[(4-hydroxycyclohexyl)amino]-2-[4-(4-methylpiperazin-1-yl)phenyl]-[1,2]oxazolo[5,4-d]pyrimidin-3-one.

What is the SMILES notation for N-ethenyl-N-methylethanamine;4-[(4-hydroxycyclohexyl)amino]-2-[4-(4-methylpiperazin-1-yl)phenyl]-[1,2]oxazolo[5,4-d]pyrimidin-3-one?

The canonical SMILES for N-ethenyl-N-methylethanamine;4-[(4-hydroxycyclohexyl)amino]-2-[4-(4-methylpiperazin-1-yl)phenyl]-[1,2]oxazolo[5,4-d]pyrimidin-3-one is C=CN(C)CC.CN1CCN(c2ccc(-n3oc4ncnc(NC5CCC(O)CC5)c4c3=O)cc2)CC1.

What is the InChIKey of N-ethenyl-N-methylethanamine;4-[(4-hydroxycyclohexyl)amino]-2-[4-(4-methylpiperazin-1-yl)phenyl]-[1,2]oxazolo[5,4-d]pyrimidin-3-one?

The InChIKey is ZCLRLGLTLITRLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N6O3.C5H11N/c1-26-10-12-27(13-11-26)16-4-6-17(7-5-16)28-22(30)19-20(23-14-24-21(19)31-28)25-15-2-8-18(29)9-3-15;1-4-6(3)5-2/h4-7,14-15,18,29H,2-3,8-13H2,1H3,(H,23,24,25);4H,1,5H2,2-3H3.

What are the key properties of N-ethenyl-N-methylethanamine;4-[(4-hydroxycyclohexyl)amino]-2-[4-(4-methylpiperazin-1-yl)phenyl]-[1,2]oxazolo[5,4-d]pyrimidin-3-one?

N-ethenyl-N-methylethanamine;4-[(4-hydroxycyclohexyl)amino]-2-[4-(4-methylpiperazin-1-yl)phenyl]-[1,2]oxazolo[5,4-d]pyrimidin-3-one has a molecular weight of 509.66 g/mol, XLogP of 2.92, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-ethenyl-N-methylethanamine;4-[(4-hydroxycyclohexyl)amino]-2-[4-(4-methylpiperazin-1-yl)phenyl]-[1,2]oxazolo[5,4-d]pyrimidin-3-one is sourced from PubChem (CID 171622769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).