4-N-(3-bromophenyl)-6-N-piperidin-3-ylpyrimido[5,4-d]pyrimidine-4,6-diamine

C17H18BrN7 — CID 54440990

IUPAC4-N-(3-bromophenyl)-6-N-piperidin-3-ylpyrimido[5,4-d]pyrimidine-4,6-diamine
SMILESBrc1cccc(Nc2ncnc3cnc(NC4CCCNC4)nc23)c1
InChIInChI=1S/C17H18BrN7/c18-11-3-1-4-12(7-11)23-16-15-14(21-10-22-16)9-20-17(25-15)24-13-5-2-6-19-8-13/h1,3-4,7,9-10,13,19H,2,5-6,8H2,(H,20,24,25)(H,21,22,23)
InChIKeyWOBMWYAXIOUDFP-UHFFFAOYSA-N
MW400.28 g/mol
LogP3.09
Rot. Bonds4

About 4-N-(3-bromophenyl)-6-N-piperidin-3-ylpyrimido[5,4-d]pyrimidine-4,6-diamine

4-N-(3-bromophenyl)-6-N-piperidin-3-ylpyrimido[5,4-d]pyrimidine-4,6-diamine (PubChem CID 54440990) has the molecular formula C17H18BrN7 and a molecular weight of 400.28 g/mol. Its IUPAC name is 4-N-(3-bromophenyl)-6-N-piperidin-3-ylpyrimido[5,4-d]pyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-(3-bromophenyl)-6-N-piperidin-3-ylpyrimido[5,4-d]pyrimidine-4,6-diamine
PubChem CID54440990
Molecular FormulaC17H18BrN7
Molecular Weight400.28 g/mol
Exact Mass399.08
IUPAC Name4-N-(3-bromophenyl)-6-N-piperidin-3-ylpyrimido[5,4-d]pyrimidine-4,6-diamine
SMILESBrc1cccc(Nc2ncnc3cnc(NC4CCCNC4)nc23)c1
InChIInChI=1S/C17H18BrN7/c18-11-3-1-4-12(7-11)23-16-15-14(21-10-22-16)9-20-17(25-15)24-13-5-2-6-19-8-13/h1,3-4,7,9-10,13,19H,2,5-6,8H2,(H,20,24,25)(H,21,22,23)
InChIKeyWOBMWYAXIOUDFP-UHFFFAOYSA-N
XLogP3.09
TPSA87.65 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.28
LogP ≤ 53.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-N-(3-bromophenyl)-6-N-piperidin-3-ylpyrimido[5,4-d]pyrimidine-4,6-diamine?
The IUPAC name of 4-N-(3-bromophenyl)-6-N-piperidin-3-ylpyrimido[5,4-d]pyrimidine-4,6-diamine (CID 54440990) is 4-N-(3-bromophenyl)-6-N-piperidin-3-ylpyrimido[5,4-d]pyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-(3-bromophenyl)-6-N-piperidin-3-ylpyrimido[5,4-d]pyrimidine-4,6-diamine?
The canonical SMILES for 4-N-(3-bromophenyl)-6-N-piperidin-3-ylpyrimido[5,4-d]pyrimidine-4,6-diamine is Brc1cccc(Nc2ncnc3cnc(NC4CCCNC4)nc23)c1.
What is the InChIKey of 4-N-(3-bromophenyl)-6-N-piperidin-3-ylpyrimido[5,4-d]pyrimidine-4,6-diamine?
The InChIKey is WOBMWYAXIOUDFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrN7/c18-11-3-1-4-12(7-11)23-16-15-14(21-10-22-16)9-20-17(25-15)24-13-5-2-6-19-8-13/h1,3-4,7,9-10,13,19H,2,5-6,8H2,(H,20,24,25)(H,21,22,23).
What are the key properties of 4-N-(3-bromophenyl)-6-N-piperidin-3-ylpyrimido[5,4-d]pyrimidine-4,6-diamine?
4-N-(3-bromophenyl)-6-N-piperidin-3-ylpyrimido[5,4-d]pyrimidine-4,6-diamine has a molecular weight of 400.28 g/mol, XLogP of 3.09, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(3-bromophenyl)-6-N-piperidin-3-ylpyrimido[5,4-d]pyrimidine-4,6-diamine is sourced from PubChem (CID 54440990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).