4-N-(3-cyclopropyl-2H-pyrrol-5-yl)-2-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-6-N-(3-morpholin-4-ylpropyl)pyrimidine-4,6-diamine

About 4-N-(3-cyclopropyl-2H-pyrrol-5-yl)-2-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-6-N-(3-morpholin-4-ylpropyl)pyrimidine-4,6-diamine

4-N-(3-cyclopropyl-2H-pyrrol-5-yl)-2-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-6-N-(3-morpholin-4-ylpropyl)pyrimidine-4,6-diamine (PubChem CID 158977387) has the molecular formula C28H33FN6O2 and a molecular weight of 504.61 g/mol. Its IUPAC name is 4-N-(3-cyclopropyl-2H-pyrrol-5-yl)-2-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-6-N-(3-morpholin-4-ylpropyl)pyrimidine-4,6-diamine.

Molecular Properties

Compound Name	4-N-(3-cyclopropyl-2H-pyrrol-5-yl)-2-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-6-N-(3-morpholin-4-ylpropyl)pyrimidine-4,6-diamine
PubChem CID	158977387
Molecular Formula	C28H33FN6O2
Molecular Weight	504.61 g/mol
Exact Mass	504.26
IUPAC Name	4-N-(3-cyclopropyl-2H-pyrrol-5-yl)-2-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-6-N-(3-morpholin-4-ylpropyl)pyrimidine-4,6-diamine
SMILES	CC1=Cc2c(ccc(Oc3nc(NCCCN4CCOCC4)cc(NC4=NCC(C5CC5)=C4)n3)c2F)C1
InChI	InChI=1S/C28H33FN6O2/c1-18-13-20-5-6-23(27(29)22(20)14-18)37-28-33-25(30-7-2-8-35-9-11-36-12-10-35)16-26(34-28)32-24-15-21(17-31-24)19-3-4-19/h5-6,14-16,19H,2-4,7-13,17H2,1H3,(H2,30,31,32,33,34)
InChIKey	RYKVGHLMXGYGIO-UHFFFAOYSA-N
XLogP	4.66
TPSA	83.90 Å²
H-Bond Donors	2
H-Bond Acceptors	8
Rotatable Bonds	9
Heavy Atoms	37
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.61
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 4-N-(3-cyclopropyl-2H-pyrrol-5-yl)-2-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-6-N-(3-morpholin-4-ylpropyl)pyrimidine-4,6-diamine?

The IUPAC name of 4-N-(3-cyclopropyl-2H-pyrrol-5-yl)-2-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-6-N-(3-morpholin-4-ylpropyl)pyrimidine-4,6-diamine (CID 158977387) is 4-N-(3-cyclopropyl-2H-pyrrol-5-yl)-2-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-6-N-(3-morpholin-4-ylpropyl)pyrimidine-4,6-diamine.

What is the SMILES notation for 4-N-(3-cyclopropyl-2H-pyrrol-5-yl)-2-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-6-N-(3-morpholin-4-ylpropyl)pyrimidine-4,6-diamine?

The canonical SMILES for 4-N-(3-cyclopropyl-2H-pyrrol-5-yl)-2-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-6-N-(3-morpholin-4-ylpropyl)pyrimidine-4,6-diamine is CC1=Cc2c(ccc(Oc3nc(NCCCN4CCOCC4)cc(NC4=NCC(C5CC5)=C4)n3)c2F)C1.

What is the InChIKey of 4-N-(3-cyclopropyl-2H-pyrrol-5-yl)-2-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-6-N-(3-morpholin-4-ylpropyl)pyrimidine-4,6-diamine?

The InChIKey is RYKVGHLMXGYGIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33FN6O2/c1-18-13-20-5-6-23(27(29)22(20)14-18)37-28-33-25(30-7-2-8-35-9-11-36-12-10-35)16-26(34-28)32-24-15-21(17-31-24)19-3-4-19/h5-6,14-16,19H,2-4,7-13,17H2,1H3,(H2,30,31,32,33,34).

What are the key properties of 4-N-(3-cyclopropyl-2H-pyrrol-5-yl)-2-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-6-N-(3-morpholin-4-ylpropyl)pyrimidine-4,6-diamine?

4-N-(3-cyclopropyl-2H-pyrrol-5-yl)-2-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-6-N-(3-morpholin-4-ylpropyl)pyrimidine-4,6-diamine has a molecular weight of 504.61 g/mol, XLogP of 4.66, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-(3-cyclopropyl-2H-pyrrol-5-yl)-2-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-6-N-(3-morpholin-4-ylpropyl)pyrimidine-4,6-diamine is sourced from PubChem (CID 158977387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).