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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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).