methyl 4-[amino(3-piperidin-1-ylpropyl)amino]-2-(pyrazin-2-ylmethyl)-9H-pyrimido[4,5-b]indole-7-carboxylate

C25H30N8O2 — CID 118972672

IUPACmethyl 4-[amino(3-piperidin-1-ylpropyl)amino]-2-(pyrazin-2-ylmethyl)-9H-pyrimido[4,5-b]indole-7-carboxylate
SMILESCOC(=O)c1ccc2c(c1)[nH]c1nc(Cc3cnccn3)nc(N(N)CCCN3CCCCC3)c12
InChIInChI=1S/C25H30N8O2/c1-35-25(34)17-6-7-19-20(14-17)29-23-22(19)24(31-21(30-23)15-18-16-27-8-9-28-18)33(26)13-5-12-32-10-3-2-4-11-32/h6-9,14,16H,2-5,10-13,15,26H2,1H3,(H,29,30,31)
InChIKeyURZLZAOPDROWAD-UHFFFAOYSA-N
MW474.57 g/mol
LogP2.83
Rot. Bonds8

About methyl 4-[amino(3-piperidin-1-ylpropyl)amino]-2-(pyrazin-2-ylmethyl)-9H-pyrimido[4,5-b]indole-7-carboxylate

methyl 4-[amino(3-piperidin-1-ylpropyl)amino]-2-(pyrazin-2-ylmethyl)-9H-pyrimido[4,5-b]indole-7-carboxylate (PubChem CID 118972672) has the molecular formula C25H30N8O2 and a molecular weight of 474.57 g/mol. Its IUPAC name is methyl 4-[amino(3-piperidin-1-ylpropyl)amino]-2-(pyrazin-2-ylmethyl)-9H-pyrimido[4,5-b]indole-7-carboxylate.

Molecular Properties

Compound Namemethyl 4-[amino(3-piperidin-1-ylpropyl)amino]-2-(pyrazin-2-ylmethyl)-9H-pyrimido[4,5-b]indole-7-carboxylate
PubChem CID118972672
Molecular FormulaC25H30N8O2
Molecular Weight474.57 g/mol
Exact Mass474.25
IUPAC Namemethyl 4-[amino(3-piperidin-1-ylpropyl)amino]-2-(pyrazin-2-ylmethyl)-9H-pyrimido[4,5-b]indole-7-carboxylate
SMILESCOC(=O)c1ccc2c(c1)[nH]c1nc(Cc3cnccn3)nc(N(N)CCCN3CCCCC3)c12
InChIInChI=1S/C25H30N8O2/c1-35-25(34)17-6-7-19-20(14-17)29-23-22(19)24(31-21(30-23)15-18-16-27-8-9-28-18)33(26)13-5-12-32-10-3-2-4-11-32/h6-9,14,16H,2-5,10-13,15,26H2,1H3,(H,29,30,31)
InChIKeyURZLZAOPDROWAD-UHFFFAOYSA-N
XLogP2.83
TPSA126.15 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.57
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[amino(3-piperidin-1-ylpropyl)amino]-2-(pyrazin-2-ylmethyl)-9H-pyrimido[4,5-b]indole-7-carboxylate?
The IUPAC name of methyl 4-[amino(3-piperidin-1-ylpropyl)amino]-2-(pyrazin-2-ylmethyl)-9H-pyrimido[4,5-b]indole-7-carboxylate (CID 118972672) is methyl 4-[amino(3-piperidin-1-ylpropyl)amino]-2-(pyrazin-2-ylmethyl)-9H-pyrimido[4,5-b]indole-7-carboxylate.
What is the SMILES notation for methyl 4-[amino(3-piperidin-1-ylpropyl)amino]-2-(pyrazin-2-ylmethyl)-9H-pyrimido[4,5-b]indole-7-carboxylate?
The canonical SMILES for methyl 4-[amino(3-piperidin-1-ylpropyl)amino]-2-(pyrazin-2-ylmethyl)-9H-pyrimido[4,5-b]indole-7-carboxylate is COC(=O)c1ccc2c(c1)[nH]c1nc(Cc3cnccn3)nc(N(N)CCCN3CCCCC3)c12.
What is the InChIKey of methyl 4-[amino(3-piperidin-1-ylpropyl)amino]-2-(pyrazin-2-ylmethyl)-9H-pyrimido[4,5-b]indole-7-carboxylate?
The InChIKey is URZLZAOPDROWAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N8O2/c1-35-25(34)17-6-7-19-20(14-17)29-23-22(19)24(31-21(30-23)15-18-16-27-8-9-28-18)33(26)13-5-12-32-10-3-2-4-11-32/h6-9,14,16H,2-5,10-13,15,26H2,1H3,(H,29,30,31).
What are the key properties of methyl 4-[amino(3-piperidin-1-ylpropyl)amino]-2-(pyrazin-2-ylmethyl)-9H-pyrimido[4,5-b]indole-7-carboxylate?
methyl 4-[amino(3-piperidin-1-ylpropyl)amino]-2-(pyrazin-2-ylmethyl)-9H-pyrimido[4,5-b]indole-7-carboxylate has a molecular weight of 474.57 g/mol, XLogP of 2.83, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[amino(3-piperidin-1-ylpropyl)amino]-2-(pyrazin-2-ylmethyl)-9H-pyrimido[4,5-b]indole-7-carboxylate is sourced from PubChem (CID 118972672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).