5-butyl-7-(3-methylphenyl)-N-(oxan-4-yl)pyrrolo[2,3-d]pyrimidin-4-amine

C22H28N4O — CID 46241294

IUPAC5-butyl-7-(3-methylphenyl)-N-(oxan-4-yl)pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCCCCc1cn(-c2cccc(C)c2)c2ncnc(NC3CCOCC3)c12
InChIInChI=1S/C22H28N4O/c1-3-4-7-17-14-26(19-8-5-6-16(2)13-19)22-20(17)21(23-15-24-22)25-18-9-11-27-12-10-18/h5-6,8,13-15,18H,3-4,7,9-12H2,1-2H3,(H,23,24,25)
InChIKeyOXHPZSOBEJFPBN-UHFFFAOYSA-N
MW364.49 g/mol
LogP4.66
Rot. Bonds6

About 5-butyl-7-(3-methylphenyl)-N-(oxan-4-yl)pyrrolo[2,3-d]pyrimidin-4-amine

5-butyl-7-(3-methylphenyl)-N-(oxan-4-yl)pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 46241294) has the molecular formula C22H28N4O and a molecular weight of 364.49 g/mol. Its IUPAC name is 5-butyl-7-(3-methylphenyl)-N-(oxan-4-yl)pyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name5-butyl-7-(3-methylphenyl)-N-(oxan-4-yl)pyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID46241294
Molecular FormulaC22H28N4O
Molecular Weight364.49 g/mol
Exact Mass364.23
IUPAC Name5-butyl-7-(3-methylphenyl)-N-(oxan-4-yl)pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCCCCc1cn(-c2cccc(C)c2)c2ncnc(NC3CCOCC3)c12
InChIInChI=1S/C22H28N4O/c1-3-4-7-17-14-26(19-8-5-6-16(2)13-19)22-20(17)21(23-15-24-22)25-18-9-11-27-12-10-18/h5-6,8,13-15,18H,3-4,7,9-12H2,1-2H3,(H,23,24,25)
InChIKeyOXHPZSOBEJFPBN-UHFFFAOYSA-N
XLogP4.66
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.49
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-iodo-7-(3-methylphenyl)-N-(oxan-4-yl)pyrrolo[2,3-d]pyrimidin-4-amine
CID 59363547
5,7-bis(3-methylphenyl)-N-(oxan-4-yl)pyrrolo[2,3-d]pyrimidin-4-amine
CID 46241383
5-(4-ethoxyphenyl)-7-(3-methylphenyl)-N-(oxan-4-yl)pyrrolo[2,3-d]pyrimidin-4-amine
CID 46241474
2-[7-(3-methylphenyl)-4-(oxan-4-ylamino)pyrrolo[2,3-d]pyrimidin-5-yl]benzamide
CID 70877063
5-(3-chloro-4-fluorophenyl)-7-(3-methylphenyl)-N-(oxan-4-yl)pyrrolo[2,3-d]pyrimidin-4-amine
CID 46241689
7-(3-methylphenyl)-5-(4-methylsulfonylphenyl)-N-(oxan-4-yl)pyrrolo[2,3-d]pyrimidin-4-amine
CID 46241291
N-[4-[7-(3-methylphenyl)-4-(oxan-4-ylamino)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methanesulfonamide
CID 59363572
7-(3-chloro-4-methylphenyl)-N-(oxan-4-yl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine
CID 46240646
N-cyclohexyl-1-(3-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 866420
N-butyl-N-methyl-7-(3-methylphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine
CID 4113046
6-N-ethyl-5-methyl-4-N-(oxan-4-yl)pyrimidine-4,6-diamine
CID 80789183
2-[[5-(4-fluorophenyl)-7-(3-methylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpropane-1,3-diol
CID 53239093

Frequently Asked Questions

What is the IUPAC name of 5-butyl-7-(3-methylphenyl)-N-(oxan-4-yl)pyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of 5-butyl-7-(3-methylphenyl)-N-(oxan-4-yl)pyrrolo[2,3-d]pyrimidin-4-amine (CID 46241294) is 5-butyl-7-(3-methylphenyl)-N-(oxan-4-yl)pyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for 5-butyl-7-(3-methylphenyl)-N-(oxan-4-yl)pyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 5-butyl-7-(3-methylphenyl)-N-(oxan-4-yl)pyrrolo[2,3-d]pyrimidin-4-amine is CCCCc1cn(-c2cccc(C)c2)c2ncnc(NC3CCOCC3)c12.
What is the InChIKey of 5-butyl-7-(3-methylphenyl)-N-(oxan-4-yl)pyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is OXHPZSOBEJFPBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O/c1-3-4-7-17-14-26(19-8-5-6-16(2)13-19)22-20(17)21(23-15-24-22)25-18-9-11-27-12-10-18/h5-6,8,13-15,18H,3-4,7,9-12H2,1-2H3,(H,23,24,25).
What are the key properties of 5-butyl-7-(3-methylphenyl)-N-(oxan-4-yl)pyrrolo[2,3-d]pyrimidin-4-amine?
5-butyl-7-(3-methylphenyl)-N-(oxan-4-yl)pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 364.49 g/mol, XLogP of 4.66, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-7-(3-methylphenyl)-N-(oxan-4-yl)pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 46241294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).