2-N-[4-(3-piperidin-1-ylpropoxy)phenyl]-4-N-quinolin-3-ylpyrimidine-2,4-diamine

C27H30N6O — CID 10275985

IUPAC2-N-[4-(3-piperidin-1-ylpropoxy)phenyl]-4-N-quinolin-3-ylpyrimidine-2,4-diamine
SMILESc1ccc2ncc(Nc3ccnc(Nc4ccc(OCCCN5CCCCC5)cc4)n3)cc2c1
InChIInChI=1S/C27H30N6O/c1-4-15-33(16-5-1)17-6-18-34-24-11-9-22(10-12-24)31-27-28-14-13-26(32-27)30-23-19-21-7-2-3-8-25(21)29-20-23/h2-3,7-14,19-20H,1,4-6,15-18H2,(H2,28,30,31,32)
InChIKeyFXDWNCFVVOSWKM-UHFFFAOYSA-N
MW454.58 g/mol
LogP5.77
Rot. Bonds9

About 2-N-[4-(3-piperidin-1-ylpropoxy)phenyl]-4-N-quinolin-3-ylpyrimidine-2,4-diamine

2-N-[4-(3-piperidin-1-ylpropoxy)phenyl]-4-N-quinolin-3-ylpyrimidine-2,4-diamine (PubChem CID 10275985) has the molecular formula C27H30N6O and a molecular weight of 454.58 g/mol. Its IUPAC name is 2-N-[4-(3-piperidin-1-ylpropoxy)phenyl]-4-N-quinolin-3-ylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-[4-(3-piperidin-1-ylpropoxy)phenyl]-4-N-quinolin-3-ylpyrimidine-2,4-diamine
PubChem CID10275985
Molecular FormulaC27H30N6O
Molecular Weight454.58 g/mol
Exact Mass454.25
IUPAC Name2-N-[4-(3-piperidin-1-ylpropoxy)phenyl]-4-N-quinolin-3-ylpyrimidine-2,4-diamine
SMILESc1ccc2ncc(Nc3ccnc(Nc4ccc(OCCCN5CCCCC5)cc4)n3)cc2c1
InChIInChI=1S/C27H30N6O/c1-4-15-33(16-5-1)17-6-18-34-24-11-9-22(10-12-24)31-27-28-14-13-26(32-27)30-23-19-21-7-2-3-8-25(21)29-20-23/h2-3,7-14,19-20H,1,4-6,15-18H2,(H2,28,30,31,32)
InChIKeyFXDWNCFVVOSWKM-UHFFFAOYSA-N
XLogP5.77
TPSA75.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.58
LogP ≤ 55.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-N-[4-(3-piperidin-1-ylpropoxy)phenyl]-4-N-quinolin-3-ylpyrimidine-2,4-diamine?
The IUPAC name of 2-N-[4-(3-piperidin-1-ylpropoxy)phenyl]-4-N-quinolin-3-ylpyrimidine-2,4-diamine (CID 10275985) is 2-N-[4-(3-piperidin-1-ylpropoxy)phenyl]-4-N-quinolin-3-ylpyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-[4-(3-piperidin-1-ylpropoxy)phenyl]-4-N-quinolin-3-ylpyrimidine-2,4-diamine?
The canonical SMILES for 2-N-[4-(3-piperidin-1-ylpropoxy)phenyl]-4-N-quinolin-3-ylpyrimidine-2,4-diamine is c1ccc2ncc(Nc3ccnc(Nc4ccc(OCCCN5CCCCC5)cc4)n3)cc2c1.
What is the InChIKey of 2-N-[4-(3-piperidin-1-ylpropoxy)phenyl]-4-N-quinolin-3-ylpyrimidine-2,4-diamine?
The InChIKey is FXDWNCFVVOSWKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N6O/c1-4-15-33(16-5-1)17-6-18-34-24-11-9-22(10-12-24)31-27-28-14-13-26(32-27)30-23-19-21-7-2-3-8-25(21)29-20-23/h2-3,7-14,19-20H,1,4-6,15-18H2,(H2,28,30,31,32).
What are the key properties of 2-N-[4-(3-piperidin-1-ylpropoxy)phenyl]-4-N-quinolin-3-ylpyrimidine-2,4-diamine?
2-N-[4-(3-piperidin-1-ylpropoxy)phenyl]-4-N-quinolin-3-ylpyrimidine-2,4-diamine has a molecular weight of 454.58 g/mol, XLogP of 5.77, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[4-(3-piperidin-1-ylpropoxy)phenyl]-4-N-quinolin-3-ylpyrimidine-2,4-diamine is sourced from PubChem (CID 10275985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).