6-(4-methylsulfonylphenyl)-N-[(1R)-1-phenylethyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine

C21H20N4O2S — CID 162673339

IUPAC6-(4-methylsulfonylphenyl)-N-[(1R)-1-phenylethyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
SMILESC[C@@H](Nc1ncnc2[nH]c(-c3ccc(S(C)(=O)=O)cc3)cc12)c1ccccc1
InChIInChI=1S/C21H20N4O2S/c1-14(15-6-4-3-5-7-15)24-20-18-12-19(25-21(18)23-13-22-20)16-8-10-17(11-9-16)28(2,26)27/h3-14H,1-2H3,(H2,22,23,24,25)/t14-/m1/s1
InChIKeyODEDTSCHBGABDQ-CQSZACIVSA-N
MW392.48 g/mol
LogP4.20
Rot. Bonds5

About 6-(4-methylsulfonylphenyl)-N-[(1R)-1-phenylethyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine

6-(4-methylsulfonylphenyl)-N-[(1R)-1-phenylethyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 162673339) has the molecular formula C21H20N4O2S and a molecular weight of 392.48 g/mol. Its IUPAC name is 6-(4-methylsulfonylphenyl)-N-[(1R)-1-phenylethyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name6-(4-methylsulfonylphenyl)-N-[(1R)-1-phenylethyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID162673339
Molecular FormulaC21H20N4O2S
Molecular Weight392.48 g/mol
Exact Mass392.13
IUPAC Name6-(4-methylsulfonylphenyl)-N-[(1R)-1-phenylethyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
SMILESC[C@@H](Nc1ncnc2[nH]c(-c3ccc(S(C)(=O)=O)cc3)cc12)c1ccccc1
InChIInChI=1S/C21H20N4O2S/c1-14(15-6-4-3-5-7-15)24-20-18-12-19(25-21(18)23-13-22-20)16-8-10-17(11-9-16)28(2,26)27/h3-14H,1-2H3,(H2,22,23,24,25)/t14-/m1/s1
InChIKeyODEDTSCHBGABDQ-CQSZACIVSA-N
XLogP4.20
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.48
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

Sb-203580
CID 176155
(3R,4S)-1-(6-(3-(methylsulfonyl)phenyl)pyrimidin-4-yl)-4-(2,4,5-trifluorophenyl)pyrrolidin-3-amine
CID 16750059
Adezmapimod, (S)-
CID 9543416
N,N-Dimethyl-4-[(6r)-6-Methyl-5-(1h-Pyrrolo[2,3-B]pyridin-4-Yl)-4,5,6,7-Tetrahydropyrazolo[1,5-A]pyrazin-3-Yl]benzenesulfonamide
CID 86306050
2,4-Diaminopyrimidine-based antagonist, 4c
CID 11538533
2,4-Diaminopyrimidine-based antagonist, 7
CID 11846463
N-(2-Aminoethyl)-5-{2-Methyl-1h-Pyrrolo[2,3-B]pyridin-4-Yl}thiophene-2-Sulfonamide
CID 25118862
N-(1,1-Dioxidotetrahydro-2h-Thiopyran-4-Yl)-4-[2-(1-Methylethyl)-1h-Pyrrolo[2,3-B]pyridin-4-Yl]benzenesulfonamide
CID 59744451
N-(3-{[(5-Cyano-2-Phenyl-1h-Pyrrolo[2,3-B]pyridin-4-Yl)amino]methyl}pyridin-2-Yl)-N-Methylmethanesulfonamide
CID 71277531
4-(dimethylamino)-N-methyl-3-[[6-[3-(trifluoromethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzenesulfonamide
CID 54675501
N-[4-[4-[[(1R)-1-phenylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methanesulfonamide
CID 57095243
N-methyl-3-[[6-(3-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzenesulfonamide
CID 67995956

Frequently Asked Questions

What is the IUPAC name of 6-(4-methylsulfonylphenyl)-N-[(1R)-1-phenylethyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of 6-(4-methylsulfonylphenyl)-N-[(1R)-1-phenylethyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine (CID 162673339) is 6-(4-methylsulfonylphenyl)-N-[(1R)-1-phenylethyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for 6-(4-methylsulfonylphenyl)-N-[(1R)-1-phenylethyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 6-(4-methylsulfonylphenyl)-N-[(1R)-1-phenylethyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine is C[C@@H](Nc1ncnc2[nH]c(-c3ccc(S(C)(=O)=O)cc3)cc12)c1ccccc1.
What is the InChIKey of 6-(4-methylsulfonylphenyl)-N-[(1R)-1-phenylethyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is ODEDTSCHBGABDQ-CQSZACIVSA-N. The full InChI is InChI=1S/C21H20N4O2S/c1-14(15-6-4-3-5-7-15)24-20-18-12-19(25-21(18)23-13-22-20)16-8-10-17(11-9-16)28(2,26)27/h3-14H,1-2H3,(H2,22,23,24,25)/t14-/m1/s1.
What are the key properties of 6-(4-methylsulfonylphenyl)-N-[(1R)-1-phenylethyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
6-(4-methylsulfonylphenyl)-N-[(1R)-1-phenylethyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 392.48 g/mol, XLogP of 4.20, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-methylsulfonylphenyl)-N-[(1R)-1-phenylethyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 162673339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).