N-(3-cyclopropyl-4-morpholin-4-ylphenyl)-4-[4-(oxan-4-yloxy)phenyl]pyrimidin-2-amine

C28H32N4O3 — CID 141304810

IUPACN-(3-cyclopropyl-4-morpholin-4-ylphenyl)-4-[4-(oxan-4-yloxy)phenyl]pyrimidin-2-amine
SMILESc1cc(-c2ccc(OC3CCOCC3)cc2)nc(Nc2ccc(N3CCOCC3)c(C3CC3)c2)n1
InChIInChI=1S/C28H32N4O3/c1-2-20(1)25-19-22(5-8-27(25)32-13-17-34-18-14-32)30-28-29-12-9-26(31-28)21-3-6-23(7-4-21)35-24-10-15-33-16-11-24/h3-9,12,19-20,24H,1-2,10-11,13-18H2,(H,29,30,31)
InChIKeyZGAXQXXYHZRXAF-UHFFFAOYSA-N
MW472.59 g/mol
LogP5.16
Rot. Bonds7

About N-(3-cyclopropyl-4-morpholin-4-ylphenyl)-4-[4-(oxan-4-yloxy)phenyl]pyrimidin-2-amine

N-(3-cyclopropyl-4-morpholin-4-ylphenyl)-4-[4-(oxan-4-yloxy)phenyl]pyrimidin-2-amine (PubChem CID 141304810) has the molecular formula C28H32N4O3 and a molecular weight of 472.59 g/mol. Its IUPAC name is N-(3-cyclopropyl-4-morpholin-4-ylphenyl)-4-[4-(oxan-4-yloxy)phenyl]pyrimidin-2-amine.

Molecular Properties

Compound NameN-(3-cyclopropyl-4-morpholin-4-ylphenyl)-4-[4-(oxan-4-yloxy)phenyl]pyrimidin-2-amine
PubChem CID141304810
Molecular FormulaC28H32N4O3
Molecular Weight472.59 g/mol
Exact Mass472.25
IUPAC NameN-(3-cyclopropyl-4-morpholin-4-ylphenyl)-4-[4-(oxan-4-yloxy)phenyl]pyrimidin-2-amine
SMILESc1cc(-c2ccc(OC3CCOCC3)cc2)nc(Nc2ccc(N3CCOCC3)c(C3CC3)c2)n1
InChIInChI=1S/C28H32N4O3/c1-2-20(1)25-19-22(5-8-27(25)32-13-17-34-18-14-32)30-28-29-12-9-26(31-28)21-3-6-23(7-4-21)35-24-10-15-33-16-11-24/h3-9,12,19-20,24H,1-2,10-11,13-18H2,(H,29,30,31)
InChIKeyZGAXQXXYHZRXAF-UHFFFAOYSA-N
XLogP5.16
TPSA68.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.59
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-4-[4-(oxan-4-yloxy)phenyl]pyrimidin-2-amine
CID 141304825
3-[2-fluoro-5-[[4-[4-(oxan-4-yloxy)phenyl]pyrimidin-2-yl]amino]phenoxy]propane-1,2-diol
CID 141304779
N-[4-(imidazol-1-ylmethyl)phenyl]-4-[4-(oxan-4-yloxy)phenyl]pyrimidin-2-amine
CID 141304812
4-[4-(oxan-4-yloxy)phenyl]-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]pyrimidin-2-amine
CID 141304808
5-[2-[(2-morpholin-4-yl-4-pyridinyl)amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile
CID 66571150
N-[4-[2-(3-chloro-4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]pyrrolidine-2-carboxamide
CID 69024259
1-[[5-[[4-[4-(2-aminoethoxy)phenyl]pyrimidin-2-yl]amino]-2-morpholin-4-ylphenyl]methyl]piperidine-4-carboxylic acid
CID 58102648
4-(4-methylphenyl)-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine
CID 145490173
cyclobutyl 5-[[4-[4-(cyanomethylcarbamoyl)phenyl]pyrimidin-2-yl]amino]-2-morpholin-4-ylbenzoate
CID 87601400
(2R)-1-[4-[2-(3-methyl-4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]pyrrolidine-2-carboxamide
CID 69022773
5-[2-(4-aminoanilino)pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile
CID 67114718
N-(3-chloro-4-morpholin-4-ylphenyl)-4-(2,4-dimethyl-1H-pyrrol-3-yl)pyrimidin-2-amine
CID 24762454

Frequently Asked Questions

What is the IUPAC name of N-(3-cyclopropyl-4-morpholin-4-ylphenyl)-4-[4-(oxan-4-yloxy)phenyl]pyrimidin-2-amine?
The IUPAC name of N-(3-cyclopropyl-4-morpholin-4-ylphenyl)-4-[4-(oxan-4-yloxy)phenyl]pyrimidin-2-amine (CID 141304810) is N-(3-cyclopropyl-4-morpholin-4-ylphenyl)-4-[4-(oxan-4-yloxy)phenyl]pyrimidin-2-amine.
What is the SMILES notation for N-(3-cyclopropyl-4-morpholin-4-ylphenyl)-4-[4-(oxan-4-yloxy)phenyl]pyrimidin-2-amine?
The canonical SMILES for N-(3-cyclopropyl-4-morpholin-4-ylphenyl)-4-[4-(oxan-4-yloxy)phenyl]pyrimidin-2-amine is c1cc(-c2ccc(OC3CCOCC3)cc2)nc(Nc2ccc(N3CCOCC3)c(C3CC3)c2)n1.
What is the InChIKey of N-(3-cyclopropyl-4-morpholin-4-ylphenyl)-4-[4-(oxan-4-yloxy)phenyl]pyrimidin-2-amine?
The InChIKey is ZGAXQXXYHZRXAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N4O3/c1-2-20(1)25-19-22(5-8-27(25)32-13-17-34-18-14-32)30-28-29-12-9-26(31-28)21-3-6-23(7-4-21)35-24-10-15-33-16-11-24/h3-9,12,19-20,24H,1-2,10-11,13-18H2,(H,29,30,31).
What are the key properties of N-(3-cyclopropyl-4-morpholin-4-ylphenyl)-4-[4-(oxan-4-yloxy)phenyl]pyrimidin-2-amine?
N-(3-cyclopropyl-4-morpholin-4-ylphenyl)-4-[4-(oxan-4-yloxy)phenyl]pyrimidin-2-amine has a molecular weight of 472.59 g/mol, XLogP of 5.16, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyclopropyl-4-morpholin-4-ylphenyl)-4-[4-(oxan-4-yloxy)phenyl]pyrimidin-2-amine is sourced from PubChem (CID 141304810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).