4-[4-[[(1R)-1-phenylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzenesulfonamide

C20H19N5O2S — CID 162653425

IUPAC4-[4-[[(1R)-1-phenylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzenesulfonamide
SMILESC[C@@H](Nc1ncnc2[nH]c(-c3ccc(S(N)(=O)=O)cc3)cc12)c1ccccc1
InChIInChI=1S/C20H19N5O2S/c1-13(14-5-3-2-4-6-14)24-19-17-11-18(25-20(17)23-12-22-19)15-7-9-16(10-8-15)28(21,26)27/h2-13H,1H3,(H2,21,26,27)(H2,22,23,24,25)/t13-/m1/s1
InChIKeyOHEXVCGIWQTXCY-CYBMUJFWSA-N
MW393.47 g/mol
LogP3.45
Rot. Bonds5

About 4-[4-[[(1R)-1-phenylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzenesulfonamide

4-[4-[[(1R)-1-phenylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzenesulfonamide (PubChem CID 162653425) has the molecular formula C20H19N5O2S and a molecular weight of 393.47 g/mol. Its IUPAC name is 4-[4-[[(1R)-1-phenylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[4-[[(1R)-1-phenylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzenesulfonamide
PubChem CID162653425
Molecular FormulaC20H19N5O2S
Molecular Weight393.47 g/mol
Exact Mass393.13
IUPAC Name4-[4-[[(1R)-1-phenylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzenesulfonamide
SMILESC[C@@H](Nc1ncnc2[nH]c(-c3ccc(S(N)(=O)=O)cc3)cc12)c1ccccc1
InChIInChI=1S/C20H19N5O2S/c1-13(14-5-3-2-4-6-14)24-19-17-11-18(25-20(17)23-12-22-19)15-7-9-16(10-8-15)28(21,26)27/h2-13H,1H3,(H2,21,26,27)(H2,22,23,24,25)/t13-/m1/s1
InChIKeyOHEXVCGIWQTXCY-CYBMUJFWSA-N
XLogP3.45
TPSA113.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.47
LogP ≤ 53.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

6-(4-((4-Ethyl-1-piperazinyl)methyl)phenyl)-N-((1R)-1-phenylethyl)-7H-pyrrolo(2,3-d)pyrimidin-4-amine
CID 10297043
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
6-[4-[(4-Ethyl-1-piperazinyl)methyl]phenyl]-N-[(1S)-1-phenylethyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 16035342
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
CDK2 inhibitor 73
CID 123132899
N-[4-[4-[[(1R)-1-phenylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]acetamide
CID 54063522
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
1-(Benzenesulfonyl)-4-piperazin-1-ylpyrrolo[3,2-c]pyridine
CID 67156504
N-methyl-3-[[6-(3-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzenesulfonamide
CID 67995956
N-methyl-3-[(6-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]benzenesulfonamide
CID 67996291

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[(1R)-1-phenylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzenesulfonamide?
The IUPAC name of 4-[4-[[(1R)-1-phenylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzenesulfonamide (CID 162653425) is 4-[4-[[(1R)-1-phenylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzenesulfonamide.
What is the SMILES notation for 4-[4-[[(1R)-1-phenylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzenesulfonamide?
The canonical SMILES for 4-[4-[[(1R)-1-phenylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzenesulfonamide is C[C@@H](Nc1ncnc2[nH]c(-c3ccc(S(N)(=O)=O)cc3)cc12)c1ccccc1.
What is the InChIKey of 4-[4-[[(1R)-1-phenylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzenesulfonamide?
The InChIKey is OHEXVCGIWQTXCY-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H19N5O2S/c1-13(14-5-3-2-4-6-14)24-19-17-11-18(25-20(17)23-12-22-19)15-7-9-16(10-8-15)28(21,26)27/h2-13H,1H3,(H2,21,26,27)(H2,22,23,24,25)/t13-/m1/s1.
What are the key properties of 4-[4-[[(1R)-1-phenylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzenesulfonamide?
4-[4-[[(1R)-1-phenylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzenesulfonamide has a molecular weight of 393.47 g/mol, XLogP of 3.45, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[(1R)-1-phenylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzenesulfonamide is sourced from PubChem (CID 162653425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).