2-amino-7-(3-piperidin-1-ylpropoxy)-4-[4-(3-piperidin-1-ylpropoxy)phenyl]indeno[1,2-d]pyrimidin-5-one

C33H41N5O3 — CID 166636201

IUPAC2-amino-7-(3-piperidin-1-ylpropoxy)-4-[4-(3-piperidin-1-ylpropoxy)phenyl]indeno[1,2-d]pyrimidin-5-one
SMILESNc1nc(-c2ccc(OCCCN3CCCCC3)cc2)c2c(n1)-c1ccc(OCCCN3CCCCC3)cc1C2=O
InChIInChI=1S/C33H41N5O3/c34-33-35-30(24-9-11-25(12-10-24)40-21-7-19-37-15-3-1-4-16-37)29-31(36-33)27-14-13-26(23-28(27)32(29)39)41-22-8-20-38-17-5-2-6-18-38/h9-14,23H,1-8,15-22H2,(H2,34,35,36)
InChIKeyNCHOEXFBJYYHOD-UHFFFAOYSA-N
MW555.72 g/mol
LogP5.45
Rot. Bonds11

About 2-amino-7-(3-piperidin-1-ylpropoxy)-4-[4-(3-piperidin-1-ylpropoxy)phenyl]indeno[1,2-d]pyrimidin-5-one

2-amino-7-(3-piperidin-1-ylpropoxy)-4-[4-(3-piperidin-1-ylpropoxy)phenyl]indeno[1,2-d]pyrimidin-5-one (PubChem CID 166636201) has the molecular formula C33H41N5O3 and a molecular weight of 555.72 g/mol. Its IUPAC name is 2-amino-7-(3-piperidin-1-ylpropoxy)-4-[4-(3-piperidin-1-ylpropoxy)phenyl]indeno[1,2-d]pyrimidin-5-one.

Molecular Properties

Compound Name2-amino-7-(3-piperidin-1-ylpropoxy)-4-[4-(3-piperidin-1-ylpropoxy)phenyl]indeno[1,2-d]pyrimidin-5-one
PubChem CID166636201
Molecular FormulaC33H41N5O3
Molecular Weight555.72 g/mol
Exact Mass555.32
IUPAC Name2-amino-7-(3-piperidin-1-ylpropoxy)-4-[4-(3-piperidin-1-ylpropoxy)phenyl]indeno[1,2-d]pyrimidin-5-one
SMILESNc1nc(-c2ccc(OCCCN3CCCCC3)cc2)c2c(n1)-c1ccc(OCCCN3CCCCC3)cc1C2=O
InChIInChI=1S/C33H41N5O3/c34-33-35-30(24-9-11-25(12-10-24)40-21-7-19-37-15-3-1-4-16-37)29-31(36-33)27-14-13-26(23-28(27)32(29)39)41-22-8-20-38-17-5-2-6-18-38/h9-14,23H,1-8,15-22H2,(H2,34,35,36)
InChIKeyNCHOEXFBJYYHOD-UHFFFAOYSA-N
XLogP5.45
TPSA93.81 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.72
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-7-(3-piperidin-1-ylpropoxy)-4-[4-(3-piperidin-1-ylpropoxy)phenyl]indeno[1,2-d]pyrimidin-5-one?
The IUPAC name of 2-amino-7-(3-piperidin-1-ylpropoxy)-4-[4-(3-piperidin-1-ylpropoxy)phenyl]indeno[1,2-d]pyrimidin-5-one (CID 166636201) is 2-amino-7-(3-piperidin-1-ylpropoxy)-4-[4-(3-piperidin-1-ylpropoxy)phenyl]indeno[1,2-d]pyrimidin-5-one.
What is the SMILES notation for 2-amino-7-(3-piperidin-1-ylpropoxy)-4-[4-(3-piperidin-1-ylpropoxy)phenyl]indeno[1,2-d]pyrimidin-5-one?
The canonical SMILES for 2-amino-7-(3-piperidin-1-ylpropoxy)-4-[4-(3-piperidin-1-ylpropoxy)phenyl]indeno[1,2-d]pyrimidin-5-one is Nc1nc(-c2ccc(OCCCN3CCCCC3)cc2)c2c(n1)-c1ccc(OCCCN3CCCCC3)cc1C2=O.
What is the InChIKey of 2-amino-7-(3-piperidin-1-ylpropoxy)-4-[4-(3-piperidin-1-ylpropoxy)phenyl]indeno[1,2-d]pyrimidin-5-one?
The InChIKey is NCHOEXFBJYYHOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41N5O3/c34-33-35-30(24-9-11-25(12-10-24)40-21-7-19-37-15-3-1-4-16-37)29-31(36-33)27-14-13-26(23-28(27)32(29)39)41-22-8-20-38-17-5-2-6-18-38/h9-14,23H,1-8,15-22H2,(H2,34,35,36).
What are the key properties of 2-amino-7-(3-piperidin-1-ylpropoxy)-4-[4-(3-piperidin-1-ylpropoxy)phenyl]indeno[1,2-d]pyrimidin-5-one?
2-amino-7-(3-piperidin-1-ylpropoxy)-4-[4-(3-piperidin-1-ylpropoxy)phenyl]indeno[1,2-d]pyrimidin-5-one has a molecular weight of 555.72 g/mol, XLogP of 5.45, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-7-(3-piperidin-1-ylpropoxy)-4-[4-(3-piperidin-1-ylpropoxy)phenyl]indeno[1,2-d]pyrimidin-5-one is sourced from PubChem (CID 166636201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).