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

C25H25N5O2 — CID 70877063

IUPAC2-[7-(3-methylphenyl)-4-(oxan-4-ylamino)pyrrolo[2,3-d]pyrimidin-5-yl]benzamide
SMILESCc1cccc(-n2cc(-c3ccccc3C(N)=O)c3c(NC4CCOCC4)ncnc32)c1
InChIInChI=1S/C25H25N5O2/c1-16-5-4-6-18(13-16)30-14-21(19-7-2-3-8-20(19)23(26)31)22-24(27-15-28-25(22)30)29-17-9-11-32-12-10-17/h2-8,13-15,17H,9-12H2,1H3,(H2,26,31)(H,27,28,29)
InChIKeyCPLRZARTUSGBDC-UHFFFAOYSA-N
MW427.51 g/mol
LogP4.09
Rot. Bonds5

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

2-[7-(3-methylphenyl)-4-(oxan-4-ylamino)pyrrolo[2,3-d]pyrimidin-5-yl]benzamide (PubChem CID 70877063) has the molecular formula C25H25N5O2 and a molecular weight of 427.51 g/mol. Its IUPAC name is 2-[7-(3-methylphenyl)-4-(oxan-4-ylamino)pyrrolo[2,3-d]pyrimidin-5-yl]benzamide.

Molecular Properties

Compound Name2-[7-(3-methylphenyl)-4-(oxan-4-ylamino)pyrrolo[2,3-d]pyrimidin-5-yl]benzamide
PubChem CID70877063
Molecular FormulaC25H25N5O2
Molecular Weight427.51 g/mol
Exact Mass427.20
IUPAC Name2-[7-(3-methylphenyl)-4-(oxan-4-ylamino)pyrrolo[2,3-d]pyrimidin-5-yl]benzamide
SMILESCc1cccc(-n2cc(-c3ccccc3C(N)=O)c3c(NC4CCOCC4)ncnc32)c1
InChIInChI=1S/C25H25N5O2/c1-16-5-4-6-18(13-16)30-14-21(19-7-2-3-8-20(19)23(26)31)22-24(27-15-28-25(22)30)29-17-9-11-32-12-10-17/h2-8,13-15,17H,9-12H2,1H3,(H2,26,31)(H,27,28,29)
InChIKeyCPLRZARTUSGBDC-UHFFFAOYSA-N
XLogP4.09
TPSA95.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.51
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5,7-bis(3-methylphenyl)-N-(oxan-4-yl)pyrrolo[2,3-d]pyrimidin-4-amine
CID 46241383
5-iodo-7-(3-methylphenyl)-N-(oxan-4-yl)pyrrolo[2,3-d]pyrimidin-4-amine
CID 59363547
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
5-(3-chloro-4-fluorophenyl)-7-(3-methylphenyl)-N-(oxan-4-yl)pyrrolo[2,3-d]pyrimidin-4-amine
CID 46241689
5-(4-ethoxyphenyl)-7-(3-methylphenyl)-N-(oxan-4-yl)pyrrolo[2,3-d]pyrimidin-4-amine
CID 46241474
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
N,N-diethyl-2-[5-(methylamino)-1-(3-methylphenyl)-4-[N'-(oxan-4-yl)carbamimidoyl]pyrrol-3-yl]benzamide
CID 136641198
7-(4-chlorophenyl)-N-cyclopropyl-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine
CID 50749551
N-(2,3-dihydrothiophen-5-ylmethyl)-7-(3-methylphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine
CID 163681806
5-(4-fluorophenyl)-N-(2-methoxyethyl)-7-(3-methylphenyl)pyrrolo[2,3-d]pyrimidin-4-amine
CID 46240544

Frequently Asked Questions

What is the IUPAC name of 2-[7-(3-methylphenyl)-4-(oxan-4-ylamino)pyrrolo[2,3-d]pyrimidin-5-yl]benzamide?
The IUPAC name of 2-[7-(3-methylphenyl)-4-(oxan-4-ylamino)pyrrolo[2,3-d]pyrimidin-5-yl]benzamide (CID 70877063) is 2-[7-(3-methylphenyl)-4-(oxan-4-ylamino)pyrrolo[2,3-d]pyrimidin-5-yl]benzamide.
What is the SMILES notation for 2-[7-(3-methylphenyl)-4-(oxan-4-ylamino)pyrrolo[2,3-d]pyrimidin-5-yl]benzamide?
The canonical SMILES for 2-[7-(3-methylphenyl)-4-(oxan-4-ylamino)pyrrolo[2,3-d]pyrimidin-5-yl]benzamide is Cc1cccc(-n2cc(-c3ccccc3C(N)=O)c3c(NC4CCOCC4)ncnc32)c1.
What is the InChIKey of 2-[7-(3-methylphenyl)-4-(oxan-4-ylamino)pyrrolo[2,3-d]pyrimidin-5-yl]benzamide?
The InChIKey is CPLRZARTUSGBDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5O2/c1-16-5-4-6-18(13-16)30-14-21(19-7-2-3-8-20(19)23(26)31)22-24(27-15-28-25(22)30)29-17-9-11-32-12-10-17/h2-8,13-15,17H,9-12H2,1H3,(H2,26,31)(H,27,28,29).
What are the key properties of 2-[7-(3-methylphenyl)-4-(oxan-4-ylamino)pyrrolo[2,3-d]pyrimidin-5-yl]benzamide?
2-[7-(3-methylphenyl)-4-(oxan-4-ylamino)pyrrolo[2,3-d]pyrimidin-5-yl]benzamide has a molecular weight of 427.51 g/mol, XLogP of 4.09, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-(3-methylphenyl)-4-(oxan-4-ylamino)pyrrolo[2,3-d]pyrimidin-5-yl]benzamide is sourced from PubChem (CID 70877063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).