2-N-[4-(3-piperidin-1-ylpropoxy)phenyl]-4-N-[6-(trifluoromethoxy)quinolin-3-yl]pyrimidine-2,4-diamine

C28H29F3N6O2 — CID 20826955

IUPAC2-N-[4-(3-piperidin-1-ylpropoxy)phenyl]-4-N-[6-(trifluoromethoxy)quinolin-3-yl]pyrimidine-2,4-diamine
SMILESFC(F)(F)Oc1ccc2ncc(Nc3ccnc(Nc4ccc(OCCCN5CCCCC5)cc4)n3)cc2c1
InChIInChI=1S/C28H29F3N6O2/c29-28(30,31)39-24-9-10-25-20(18-24)17-22(19-33-25)34-26-11-12-32-27(36-26)35-21-5-7-23(8-6-21)38-16-4-15-37-13-2-1-3-14-37/h5-12,17-19H,1-4,13-16H2,(H2,32,34,35,36)
InChIKeyGGMYRIIWGBONNN-UHFFFAOYSA-N
MW538.57 g/mol
LogP6.67
Rot. Bonds10

About 2-N-[4-(3-piperidin-1-ylpropoxy)phenyl]-4-N-[6-(trifluoromethoxy)quinolin-3-yl]pyrimidine-2,4-diamine

2-N-[4-(3-piperidin-1-ylpropoxy)phenyl]-4-N-[6-(trifluoromethoxy)quinolin-3-yl]pyrimidine-2,4-diamine (PubChem CID 20826955) has the molecular formula C28H29F3N6O2 and a molecular weight of 538.57 g/mol. Its IUPAC name is 2-N-[4-(3-piperidin-1-ylpropoxy)phenyl]-4-N-[6-(trifluoromethoxy)quinolin-3-yl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-[4-(3-piperidin-1-ylpropoxy)phenyl]-4-N-[6-(trifluoromethoxy)quinolin-3-yl]pyrimidine-2,4-diamine
PubChem CID20826955
Molecular FormulaC28H29F3N6O2
Molecular Weight538.57 g/mol
Exact Mass538.23
IUPAC Name2-N-[4-(3-piperidin-1-ylpropoxy)phenyl]-4-N-[6-(trifluoromethoxy)quinolin-3-yl]pyrimidine-2,4-diamine
SMILESFC(F)(F)Oc1ccc2ncc(Nc3ccnc(Nc4ccc(OCCCN5CCCCC5)cc4)n3)cc2c1
InChIInChI=1S/C28H29F3N6O2/c29-28(30,31)39-24-9-10-25-20(18-24)17-22(19-33-25)34-26-11-12-32-27(36-26)35-21-5-7-23(8-6-21)38-16-4-15-37-13-2-1-3-14-37/h5-12,17-19H,1-4,13-16H2,(H2,32,34,35,36)
InChIKeyGGMYRIIWGBONNN-UHFFFAOYSA-N
XLogP6.67
TPSA84.43 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.57
LogP ≤ 56.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-N-[4-(3-piperidin-1-ylpropoxy)phenyl]-4-N-[6-(trifluoromethoxy)quinolin-3-yl]pyrimidine-2,4-diamine with MolForge

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Related Compounds

Tandutinib
CID 3038522
6-methoxy-N-(4-phenylmethoxyphenyl)quinazolin-4-amine
CID 5329484
1-[4-[7-(Dimethylamino)quinazolin-4-yl]oxyphenyl]-3-[[6-(trifluoromethyl)pyridin-3-yl]methyl]urea
CID 155195529
2-(1H-imidazol-1-yl)-9-methoxy-8-(2-methoxyethoxy)benzo[c][2,7]naphthyridin-4-amine
CID 44176356
N'-(8-ethoxy-5H-pyrimido[5,4-b]indol-4-yl)-N,N-dimethylethane-1,2-diamine
CID 943137
N-(2-fluoro-4-methylphenyl)-6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-amine
CID 5329042
N-(2-fluoro-4-methylphenyl)-6-methoxy-7-(piperidin-4-ylmethoxy)quinazolin-4-amine
CID 5329049
4-{[4-(Benzyloxy)phenyl]amino}quinazolin-6-ol
CID 5329481
6-methoxy-N-(3-methoxyphenyl)-7-(3-morpholin-4-ylpropoxy)quinazolin-4-amine
CID 5330170
6-methoxy-N-(4-methoxyphenyl)-7-(3-morpholin-4-ylpropoxy)quinazolin-4-amine
CID 5330172
N(2)-[3-methoxy-4-(morpholin-4-yl)phenyl]-N(4)-(quinolin-3-yl)pyrimidine-2,4-diamine
CID 10202829
PDGF Receptor Tyrosine Kinase Inhibitor III
CID 10907042

Frequently Asked Questions

What is the IUPAC name of 2-N-[4-(3-piperidin-1-ylpropoxy)phenyl]-4-N-[6-(trifluoromethoxy)quinolin-3-yl]pyrimidine-2,4-diamine?
The IUPAC name of 2-N-[4-(3-piperidin-1-ylpropoxy)phenyl]-4-N-[6-(trifluoromethoxy)quinolin-3-yl]pyrimidine-2,4-diamine (CID 20826955) is 2-N-[4-(3-piperidin-1-ylpropoxy)phenyl]-4-N-[6-(trifluoromethoxy)quinolin-3-yl]pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-[4-(3-piperidin-1-ylpropoxy)phenyl]-4-N-[6-(trifluoromethoxy)quinolin-3-yl]pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-[4-(3-piperidin-1-ylpropoxy)phenyl]-4-N-[6-(trifluoromethoxy)quinolin-3-yl]pyrimidine-2,4-diamine is FC(F)(F)Oc1ccc2ncc(Nc3ccnc(Nc4ccc(OCCCN5CCCCC5)cc4)n3)cc2c1.
What is the InChIKey of 2-N-[4-(3-piperidin-1-ylpropoxy)phenyl]-4-N-[6-(trifluoromethoxy)quinolin-3-yl]pyrimidine-2,4-diamine?
The InChIKey is GGMYRIIWGBONNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F3N6O2/c29-28(30,31)39-24-9-10-25-20(18-24)17-22(19-33-25)34-26-11-12-32-27(36-26)35-21-5-7-23(8-6-21)38-16-4-15-37-13-2-1-3-14-37/h5-12,17-19H,1-4,13-16H2,(H2,32,34,35,36).
What are the key properties of 2-N-[4-(3-piperidin-1-ylpropoxy)phenyl]-4-N-[6-(trifluoromethoxy)quinolin-3-yl]pyrimidine-2,4-diamine?
2-N-[4-(3-piperidin-1-ylpropoxy)phenyl]-4-N-[6-(trifluoromethoxy)quinolin-3-yl]pyrimidine-2,4-diamine has a molecular weight of 538.57 g/mol, XLogP of 6.67, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[4-(3-piperidin-1-ylpropoxy)phenyl]-4-N-[6-(trifluoromethoxy)quinolin-3-yl]pyrimidine-2,4-diamine is sourced from PubChem (CID 20826955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).