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

C25H26N4O — CID 46241383

IUPAC5,7-bis(3-methylphenyl)-N-(oxan-4-yl)pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCc1cccc(-c2cn(-c3cccc(C)c3)c3ncnc(NC4CCOCC4)c23)c1
InChIInChI=1S/C25H26N4O/c1-17-5-3-7-19(13-17)22-15-29(21-8-4-6-18(2)14-21)25-23(22)24(26-16-27-25)28-20-9-11-30-12-10-20/h3-8,13-16,20H,9-12H2,1-2H3,(H,26,27,28)
InChIKeyZCROBUXJDSDQLJ-UHFFFAOYSA-N
MW398.51 g/mol
LogP5.30
Rot. Bonds4

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

5,7-bis(3-methylphenyl)-N-(oxan-4-yl)pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 46241383) has the molecular formula C25H26N4O and a molecular weight of 398.51 g/mol. Its IUPAC name is 5,7-bis(3-methylphenyl)-N-(oxan-4-yl)pyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name5,7-bis(3-methylphenyl)-N-(oxan-4-yl)pyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID46241383
Molecular FormulaC25H26N4O
Molecular Weight398.51 g/mol
Exact Mass398.21
IUPAC Name5,7-bis(3-methylphenyl)-N-(oxan-4-yl)pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCc1cccc(-c2cn(-c3cccc(C)c3)c3ncnc(NC4CCOCC4)c23)c1
InChIInChI=1S/C25H26N4O/c1-17-5-3-7-19(13-17)22-15-29(21-8-4-6-18(2)14-21)25-23(22)24(26-16-27-25)28-20-9-11-30-12-10-20/h3-8,13-16,20H,9-12H2,1-2H3,(H,26,27,28)
InChIKeyZCROBUXJDSDQLJ-UHFFFAOYSA-N
XLogP5.30
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.51
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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
5-(4-ethoxyphenyl)-7-(3-methylphenyl)-N-(oxan-4-yl)pyrrolo[2,3-d]pyrimidin-4-amine
CID 46241474
N-[4-[7-(3-methylphenyl)-4-(oxan-4-ylamino)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methanesulfonamide
CID 59363572
5-iodo-7-(3-methylphenyl)-N-(oxan-4-yl)pyrrolo[2,3-d]pyrimidin-4-amine
CID 59363547
2-[7-(3-methylphenyl)-4-(oxan-4-ylamino)pyrrolo[2,3-d]pyrimidin-5-yl]benzamide
CID 70877063
7-(3-chloro-4-methylphenyl)-N-(oxan-4-yl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine
CID 46240646
5-butyl-7-(3-methylphenyl)-N-(oxan-4-yl)pyrrolo[2,3-d]pyrimidin-4-amine
CID 46241294
7-(4-chlorophenyl)-N-cyclopropyl-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine
CID 50749551
7-(3-methylphenyl)-5-phenyl-N-(4-propan-2-ylphenyl)pyrrolo[2,3-d]pyrimidin-4-amine
CID 4188829
2-[[5-(4-fluorophenyl)-7-(3-methylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpropane-1,3-diol
CID 53239093
N-(2,3-dihydrothiophen-5-ylmethyl)-7-(3-methylphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine
CID 163681806

Frequently Asked Questions

What is the IUPAC name of 5,7-bis(3-methylphenyl)-N-(oxan-4-yl)pyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of 5,7-bis(3-methylphenyl)-N-(oxan-4-yl)pyrrolo[2,3-d]pyrimidin-4-amine (CID 46241383) is 5,7-bis(3-methylphenyl)-N-(oxan-4-yl)pyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for 5,7-bis(3-methylphenyl)-N-(oxan-4-yl)pyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 5,7-bis(3-methylphenyl)-N-(oxan-4-yl)pyrrolo[2,3-d]pyrimidin-4-amine is Cc1cccc(-c2cn(-c3cccc(C)c3)c3ncnc(NC4CCOCC4)c23)c1.
What is the InChIKey of 5,7-bis(3-methylphenyl)-N-(oxan-4-yl)pyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is ZCROBUXJDSDQLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O/c1-17-5-3-7-19(13-17)22-15-29(21-8-4-6-18(2)14-21)25-23(22)24(26-16-27-25)28-20-9-11-30-12-10-20/h3-8,13-16,20H,9-12H2,1-2H3,(H,26,27,28).
What are the key properties of 5,7-bis(3-methylphenyl)-N-(oxan-4-yl)pyrrolo[2,3-d]pyrimidin-4-amine?
5,7-bis(3-methylphenyl)-N-(oxan-4-yl)pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 398.51 g/mol, XLogP of 5.30, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-bis(3-methylphenyl)-N-(oxan-4-yl)pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 46241383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).