N-[4-(3-morpholin-4-ylpropoxy)phenyl]-4-pyrrol-1-ylpyrimidin-2-amine

C21H25N5O2 — CID 142745760

IUPACN-[4-(3-morpholin-4-ylpropoxy)phenyl]-4-pyrrol-1-ylpyrimidin-2-amine
SMILESc1ccn(-c2ccnc(Nc3ccc(OCCCN4CCOCC4)cc3)n2)c1
InChIInChI=1S/C21H25N5O2/c1-2-12-26(11-1)20-8-9-22-21(24-20)23-18-4-6-19(7-5-18)28-15-3-10-25-13-16-27-17-14-25/h1-2,4-9,11-12H,3,10,13-17H2,(H,22,23,24)
InChIKeyKDKPLTWKWJFZFU-UHFFFAOYSA-N
MW379.46 g/mol
LogP3.11
Rot. Bonds8

About N-[4-(3-morpholin-4-ylpropoxy)phenyl]-4-pyrrol-1-ylpyrimidin-2-amine

N-[4-(3-morpholin-4-ylpropoxy)phenyl]-4-pyrrol-1-ylpyrimidin-2-amine (PubChem CID 142745760) has the molecular formula C21H25N5O2 and a molecular weight of 379.46 g/mol. Its IUPAC name is N-[4-(3-morpholin-4-ylpropoxy)phenyl]-4-pyrrol-1-ylpyrimidin-2-amine.

Molecular Properties

Compound NameN-[4-(3-morpholin-4-ylpropoxy)phenyl]-4-pyrrol-1-ylpyrimidin-2-amine
PubChem CID142745760
Molecular FormulaC21H25N5O2
Molecular Weight379.46 g/mol
Exact Mass379.20
IUPAC NameN-[4-(3-morpholin-4-ylpropoxy)phenyl]-4-pyrrol-1-ylpyrimidin-2-amine
SMILESc1ccn(-c2ccnc(Nc3ccc(OCCCN4CCOCC4)cc3)n2)c1
InChIInChI=1S/C21H25N5O2/c1-2-12-26(11-1)20-8-9-22-21(24-20)23-18-4-6-19(7-5-18)28-15-3-10-25-13-16-27-17-14-25/h1-2,4-9,11-12H,3,10,13-17H2,(H,22,23,24)
InChIKeyKDKPLTWKWJFZFU-UHFFFAOYSA-N
XLogP3.11
TPSA64.44 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-[4-(3-morpholin-4-ylpropoxy)phenyl]-4-pyrrol-1-ylpyrimidin-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-morpholin-4-ylpropoxy)phenyl]-4-pyrrol-1-ylpyrimidin-2-amine?
The IUPAC name of N-[4-(3-morpholin-4-ylpropoxy)phenyl]-4-pyrrol-1-ylpyrimidin-2-amine (CID 142745760) is N-[4-(3-morpholin-4-ylpropoxy)phenyl]-4-pyrrol-1-ylpyrimidin-2-amine.
What is the SMILES notation for N-[4-(3-morpholin-4-ylpropoxy)phenyl]-4-pyrrol-1-ylpyrimidin-2-amine?
The canonical SMILES for N-[4-(3-morpholin-4-ylpropoxy)phenyl]-4-pyrrol-1-ylpyrimidin-2-amine is c1ccn(-c2ccnc(Nc3ccc(OCCCN4CCOCC4)cc3)n2)c1.
What is the InChIKey of N-[4-(3-morpholin-4-ylpropoxy)phenyl]-4-pyrrol-1-ylpyrimidin-2-amine?
The InChIKey is KDKPLTWKWJFZFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O2/c1-2-12-26(11-1)20-8-9-22-21(24-20)23-18-4-6-19(7-5-18)28-15-3-10-25-13-16-27-17-14-25/h1-2,4-9,11-12H,3,10,13-17H2,(H,22,23,24).
What are the key properties of N-[4-(3-morpholin-4-ylpropoxy)phenyl]-4-pyrrol-1-ylpyrimidin-2-amine?
N-[4-(3-morpholin-4-ylpropoxy)phenyl]-4-pyrrol-1-ylpyrimidin-2-amine has a molecular weight of 379.46 g/mol, XLogP of 3.11, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-morpholin-4-ylpropoxy)phenyl]-4-pyrrol-1-ylpyrimidin-2-amine is sourced from PubChem (CID 142745760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).