4-N-(3-azatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-5-yl)-2-N-[3-methoxy-4-(3-piperidin-1-ylpropoxy)phenyl]pyrimidine-2,4-diamine

C30H38N6O2 — CID 176696478

IUPAC4-N-(3-azatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-5-yl)-2-N-[3-methoxy-4-(3-piperidin-1-ylpropoxy)phenyl]pyrimidine-2,4-diamine
SMILESCOc1cc(Nc2nccc(Nc3cnc4c(c3)C3CCC4CC3)n2)ccc1OCCCN1CCCCC1
InChIInChI=1S/C30H38N6O2/c1-37-27-19-23(10-11-26(27)38-17-5-16-36-14-3-2-4-15-36)34-30-31-13-12-28(35-30)33-24-18-25-21-6-8-22(9-7-21)29(25)32-20-24/h10-13,18-22H,2-9,14-17H2,1H3,(H2,31,33,34,35)
InChIKeyPYMIXLDBHIMNNV-UHFFFAOYSA-N
MW514.67 g/mol
LogP6.38
Rot. Bonds10

About 4-N-(3-azatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-5-yl)-2-N-[3-methoxy-4-(3-piperidin-1-ylpropoxy)phenyl]pyrimidine-2,4-diamine

4-N-(3-azatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-5-yl)-2-N-[3-methoxy-4-(3-piperidin-1-ylpropoxy)phenyl]pyrimidine-2,4-diamine (PubChem CID 176696478) has the molecular formula C30H38N6O2 and a molecular weight of 514.67 g/mol. Its IUPAC name is 4-N-(3-azatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-5-yl)-2-N-[3-methoxy-4-(3-piperidin-1-ylpropoxy)phenyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(3-azatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-5-yl)-2-N-[3-methoxy-4-(3-piperidin-1-ylpropoxy)phenyl]pyrimidine-2,4-diamine
PubChem CID176696478
Molecular FormulaC30H38N6O2
Molecular Weight514.67 g/mol
Exact Mass514.31
IUPAC Name4-N-(3-azatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-5-yl)-2-N-[3-methoxy-4-(3-piperidin-1-ylpropoxy)phenyl]pyrimidine-2,4-diamine
SMILESCOc1cc(Nc2nccc(Nc3cnc4c(c3)C3CCC4CC3)n2)ccc1OCCCN1CCCCC1
InChIInChI=1S/C30H38N6O2/c1-37-27-19-23(10-11-26(27)38-17-5-16-36-14-3-2-4-15-36)34-30-31-13-12-28(35-30)33-24-18-25-21-6-8-22(9-7-21)29(25)32-20-24/h10-13,18-22H,2-9,14-17H2,1H3,(H2,31,33,34,35)
InChIKeyPYMIXLDBHIMNNV-UHFFFAOYSA-N
XLogP6.38
TPSA84.43 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.67
LogP ≤ 56.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-N-(3-azatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-5-yl)-2-N-[3-methoxy-4-(3-piperidin-1-ylpropoxy)phenyl]pyrimidine-2,4-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-N-(3-azatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-5-yl)-2-N-[3-methoxy-4-(3-piperidin-1-ylpropoxy)phenyl]pyrimidine-2,4-diamine?
The IUPAC name of 4-N-(3-azatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-5-yl)-2-N-[3-methoxy-4-(3-piperidin-1-ylpropoxy)phenyl]pyrimidine-2,4-diamine (CID 176696478) is 4-N-(3-azatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-5-yl)-2-N-[3-methoxy-4-(3-piperidin-1-ylpropoxy)phenyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(3-azatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-5-yl)-2-N-[3-methoxy-4-(3-piperidin-1-ylpropoxy)phenyl]pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(3-azatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-5-yl)-2-N-[3-methoxy-4-(3-piperidin-1-ylpropoxy)phenyl]pyrimidine-2,4-diamine is COc1cc(Nc2nccc(Nc3cnc4c(c3)C3CCC4CC3)n2)ccc1OCCCN1CCCCC1.
What is the InChIKey of 4-N-(3-azatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-5-yl)-2-N-[3-methoxy-4-(3-piperidin-1-ylpropoxy)phenyl]pyrimidine-2,4-diamine?
The InChIKey is PYMIXLDBHIMNNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N6O2/c1-37-27-19-23(10-11-26(27)38-17-5-16-36-14-3-2-4-15-36)34-30-31-13-12-28(35-30)33-24-18-25-21-6-8-22(9-7-21)29(25)32-20-24/h10-13,18-22H,2-9,14-17H2,1H3,(H2,31,33,34,35).
What are the key properties of 4-N-(3-azatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-5-yl)-2-N-[3-methoxy-4-(3-piperidin-1-ylpropoxy)phenyl]pyrimidine-2,4-diamine?
4-N-(3-azatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-5-yl)-2-N-[3-methoxy-4-(3-piperidin-1-ylpropoxy)phenyl]pyrimidine-2,4-diamine has a molecular weight of 514.67 g/mol, XLogP of 6.38, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(3-azatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-5-yl)-2-N-[3-methoxy-4-(3-piperidin-1-ylpropoxy)phenyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 176696478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).