N-[4-[7-(3-methylphenyl)-4-(oxan-4-ylamino)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methanesulfonamide

C25H27N5O3S — CID 59363572

IUPACN-[4-[7-(3-methylphenyl)-4-(oxan-4-ylamino)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methanesulfonamide
SMILESCc1cccc(-n2cc(-c3ccc(NS(C)(=O)=O)cc3)c3c(NC4CCOCC4)ncnc32)c1
InChIInChI=1S/C25H27N5O3S/c1-17-4-3-5-21(14-17)30-15-22(18-6-8-20(9-7-18)29-34(2,31)32)23-24(26-16-27-25(23)30)28-19-10-12-33-13-11-19/h3-9,14-16,19,29H,10-13H2,1-2H3,(H,26,27,28)
InChIKeyAWDNBJOMNNQSIJ-UHFFFAOYSA-N
MW477.59 g/mol
LogP4.36
Rot. Bonds6

About N-[4-[7-(3-methylphenyl)-4-(oxan-4-ylamino)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methanesulfonamide

N-[4-[7-(3-methylphenyl)-4-(oxan-4-ylamino)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methanesulfonamide (PubChem CID 59363572) has the molecular formula C25H27N5O3S and a molecular weight of 477.59 g/mol. Its IUPAC name is N-[4-[7-(3-methylphenyl)-4-(oxan-4-ylamino)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-[7-(3-methylphenyl)-4-(oxan-4-ylamino)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methanesulfonamide
PubChem CID59363572
Molecular FormulaC25H27N5O3S
Molecular Weight477.59 g/mol
Exact Mass477.18
IUPAC NameN-[4-[7-(3-methylphenyl)-4-(oxan-4-ylamino)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methanesulfonamide
SMILESCc1cccc(-n2cc(-c3ccc(NS(C)(=O)=O)cc3)c3c(NC4CCOCC4)ncnc32)c1
InChIInChI=1S/C25H27N5O3S/c1-17-4-3-5-21(14-17)30-15-22(18-6-8-20(9-7-18)29-34(2,31)32)23-24(26-16-27-25(23)30)28-19-10-12-33-13-11-19/h3-9,14-16,19,29H,10-13H2,1-2H3,(H,26,27,28)
InChIKeyAWDNBJOMNNQSIJ-UHFFFAOYSA-N
XLogP4.36
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.59
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[4-[7-(3-methylphenyl)-4-(oxan-4-ylamino)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methanesulfonamide with MolForge

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Related Compounds

7-(3-methylphenyl)-5-(4-methylsulfonylphenyl)-N-(oxan-4-yl)pyrrolo[2,3-d]pyrimidin-4-amine
CID 46241291
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
5-(3-chloro-4-fluorophenyl)-7-(3-methylphenyl)-N-(oxan-4-yl)pyrrolo[2,3-d]pyrimidin-4-amine
CID 46241689
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
5-butyl-7-(3-methylphenyl)-N-(oxan-4-yl)pyrrolo[2,3-d]pyrimidin-4-amine
CID 46241294
7-(3-chloro-4-methylphenyl)-N-(oxan-4-yl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine
CID 46240646
2-[[5-(4-fluorophenyl)-7-(3-methylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpropane-1,3-diol
CID 53239093
7-(3-methylphenyl)-5-phenyl-N-(4-propan-2-ylphenyl)pyrrolo[2,3-d]pyrimidin-4-amine
CID 4188829
5-(4-fluorophenyl)-N-(2-methoxyethyl)-7-(3-methylphenyl)pyrrolo[2,3-d]pyrimidin-4-amine
CID 46240544
7-(4-chlorophenyl)-N-cyclopropyl-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine
CID 50749551

Frequently Asked Questions

What is the IUPAC name of N-[4-[7-(3-methylphenyl)-4-(oxan-4-ylamino)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methanesulfonamide?
The IUPAC name of N-[4-[7-(3-methylphenyl)-4-(oxan-4-ylamino)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methanesulfonamide (CID 59363572) is N-[4-[7-(3-methylphenyl)-4-(oxan-4-ylamino)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[4-[7-(3-methylphenyl)-4-(oxan-4-ylamino)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methanesulfonamide?
The canonical SMILES for N-[4-[7-(3-methylphenyl)-4-(oxan-4-ylamino)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methanesulfonamide is Cc1cccc(-n2cc(-c3ccc(NS(C)(=O)=O)cc3)c3c(NC4CCOCC4)ncnc32)c1.
What is the InChIKey of N-[4-[7-(3-methylphenyl)-4-(oxan-4-ylamino)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methanesulfonamide?
The InChIKey is AWDNBJOMNNQSIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O3S/c1-17-4-3-5-21(14-17)30-15-22(18-6-8-20(9-7-18)29-34(2,31)32)23-24(26-16-27-25(23)30)28-19-10-12-33-13-11-19/h3-9,14-16,19,29H,10-13H2,1-2H3,(H,26,27,28).
What are the key properties of N-[4-[7-(3-methylphenyl)-4-(oxan-4-ylamino)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methanesulfonamide?
N-[4-[7-(3-methylphenyl)-4-(oxan-4-ylamino)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methanesulfonamide has a molecular weight of 477.59 g/mol, XLogP of 4.36, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[7-(3-methylphenyl)-4-(oxan-4-ylamino)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methanesulfonamide is sourced from PubChem (CID 59363572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).