N-(azepan-3-yl)-2-methyl-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-amine

C20H25N5O2S — CID 86706477

IUPACN-(azepan-3-yl)-2-methyl-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-amine
SMILESCc1ccc(S(=O)(=O)n2ccc3c(NC4CCCCNC4)nc(C)nc32)cc1
InChIInChI=1S/C20H25N5O2S/c1-14-6-8-17(9-7-14)28(26,27)25-12-10-18-19(22-15(2)23-20(18)25)24-16-5-3-4-11-21-13-16/h6-10,12,16,21H,3-5,11,13H2,1-2H3,(H,22,23,24)
InChIKeyNZNBVSDYVLRBAK-UHFFFAOYSA-N
MW399.52 g/mol
LogP2.84
Rot. Bonds4

About N-(azepan-3-yl)-2-methyl-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-amine

N-(azepan-3-yl)-2-methyl-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 86706477) has the molecular formula C20H25N5O2S and a molecular weight of 399.52 g/mol. Its IUPAC name is N-(azepan-3-yl)-2-methyl-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-(azepan-3-yl)-2-methyl-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID86706477
Molecular FormulaC20H25N5O2S
Molecular Weight399.52 g/mol
Exact Mass399.17
IUPAC NameN-(azepan-3-yl)-2-methyl-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-amine
SMILESCc1ccc(S(=O)(=O)n2ccc3c(NC4CCCCNC4)nc(C)nc32)cc1
InChIInChI=1S/C20H25N5O2S/c1-14-6-8-17(9-7-14)28(26,27)25-12-10-18-19(22-15(2)23-20(18)25)24-16-5-3-4-11-21-13-16/h6-10,12,16,21H,3-5,11,13H2,1-2H3,(H,22,23,24)
InChIKeyNZNBVSDYVLRBAK-UHFFFAOYSA-N
XLogP2.84
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.52
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-yl]-[(3R)-piperidin-3-yl]amino]ethanol
CID 140627439
4-N-[(1S)-1-cyclohexylethyl]-7-(4-methylphenyl)sulfonyl-2-N-(3-methyl-2-propan-2-yl-1,5-dihydropyrazol-4-yl)pyrrolo[2,3-d]pyrimidine-2,4-diamine
CID 129275547
tert-butyl 3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]azepane-1-carboxylate
CID 86706473
7-(4-methylphenyl)sulfonyl-N-[(3S)-piperidin-3-yl]pyrrolo[2,3-d]pyrimidin-4-amine;1-[(3S)-3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]-2-[4-(trifluoromethyl)anilino]ethanone;1-[(3S)-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-1-yl]-2-[4-(trifluoromethyl)anilino]ethanone;hydrochloride
CID 159058070
benzyl (3R)-3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-1-carboxylate
CID 118906723
benzyl 5-[[2-chloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-(hydroxymethyl)piperidine-1-carboxylate
CID 122683207
4-(azocan-4-ylmethyl)-3-hydroxy-1-(4-methylphenyl)sulfonylpyridin-2-one
CID 69374204
[4-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]methanol
CID 68791607
1-[(3S)-3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]-2-(2-piperidin-1-ylsulfonylanilino)ethanone
CID 118890516
6-N-cyclobutyl-2-methyl-4-N-piperidin-3-ylpyrimidine-4,6-diamine
CID 115266503
2-(2-fluoroanilino)-1-[3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]ethanone
CID 118890657
N-cyclohexyl-5-[2-(1,3-dioxolan-2-yl)ethenyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-amine;N-cyclohexyl-5-[2-(1,3-dioxolan-2-yl)ethyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-amine
CID 162250538

Frequently Asked Questions

What is the IUPAC name of N-(azepan-3-yl)-2-methyl-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of N-(azepan-3-yl)-2-methyl-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-amine (CID 86706477) is N-(azepan-3-yl)-2-methyl-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for N-(azepan-3-yl)-2-methyl-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for N-(azepan-3-yl)-2-methyl-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-amine is Cc1ccc(S(=O)(=O)n2ccc3c(NC4CCCCNC4)nc(C)nc32)cc1.
What is the InChIKey of N-(azepan-3-yl)-2-methyl-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is NZNBVSDYVLRBAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O2S/c1-14-6-8-17(9-7-14)28(26,27)25-12-10-18-19(22-15(2)23-20(18)25)24-16-5-3-4-11-21-13-16/h6-10,12,16,21H,3-5,11,13H2,1-2H3,(H,22,23,24).
What are the key properties of N-(azepan-3-yl)-2-methyl-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-amine?
N-(azepan-3-yl)-2-methyl-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 399.52 g/mol, XLogP of 2.84, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(azepan-3-yl)-2-methyl-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 86706477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).