4-N-[(1S)-1-cyclopropylethyl]-2-N-(1-ethylpyrazol-4-yl)-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine-2,4-diamine

C23H27N7O2S — CID 129266741

IUPAC4-N-[(1S)-1-cyclopropylethyl]-2-N-(1-ethylpyrazol-4-yl)-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine-2,4-diamine
SMILESCCn1cc(Nc2nc(N[C@@H](C)C3CC3)c3ccn(S(=O)(=O)c4ccc(C)cc4)c3n2)cn1
InChIInChI=1S/C23H27N7O2S/c1-4-29-14-18(13-24-29)26-23-27-21(25-16(3)17-7-8-17)20-11-12-30(22(20)28-23)33(31,32)19-9-5-15(2)6-10-19/h5-6,9-14,16-17H,4,7-8H2,1-3H3,(H2,25,26,27,28)/t16-/m0/s1
InChIKeyROEFMVDEXHPUKY-INIZCTEOSA-N
MW465.58 g/mol
LogP4.15
Rot. Bonds8

About 4-N-[(1S)-1-cyclopropylethyl]-2-N-(1-ethylpyrazol-4-yl)-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine-2,4-diamine

4-N-[(1S)-1-cyclopropylethyl]-2-N-(1-ethylpyrazol-4-yl)-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine-2,4-diamine (PubChem CID 129266741) has the molecular formula C23H27N7O2S and a molecular weight of 465.58 g/mol. Its IUPAC name is 4-N-[(1S)-1-cyclopropylethyl]-2-N-(1-ethylpyrazol-4-yl)-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-[(1S)-1-cyclopropylethyl]-2-N-(1-ethylpyrazol-4-yl)-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine-2,4-diamine
PubChem CID129266741
Molecular FormulaC23H27N7O2S
Molecular Weight465.58 g/mol
Exact Mass465.19
IUPAC Name4-N-[(1S)-1-cyclopropylethyl]-2-N-(1-ethylpyrazol-4-yl)-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine-2,4-diamine
SMILESCCn1cc(Nc2nc(N[C@@H](C)C3CC3)c3ccn(S(=O)(=O)c4ccc(C)cc4)c3n2)cn1
InChIInChI=1S/C23H27N7O2S/c1-4-29-14-18(13-24-29)26-23-27-21(25-16(3)17-7-8-17)20-11-12-30(22(20)28-23)33(31,32)19-9-5-15(2)6-10-19/h5-6,9-14,16-17H,4,7-8H2,1-3H3,(H2,25,26,27,28)/t16-/m0/s1
InChIKeyROEFMVDEXHPUKY-INIZCTEOSA-N
XLogP4.15
TPSA106.73 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.58
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-N-[(1S)-1-cyclopropylethyl]-2-N-(1-ethylpyrazol-4-yl)-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine-2,4-diamine?
The IUPAC name of 4-N-[(1S)-1-cyclopropylethyl]-2-N-(1-ethylpyrazol-4-yl)-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine-2,4-diamine (CID 129266741) is 4-N-[(1S)-1-cyclopropylethyl]-2-N-(1-ethylpyrazol-4-yl)-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-[(1S)-1-cyclopropylethyl]-2-N-(1-ethylpyrazol-4-yl)-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-[(1S)-1-cyclopropylethyl]-2-N-(1-ethylpyrazol-4-yl)-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine-2,4-diamine is CCn1cc(Nc2nc(N[C@@H](C)C3CC3)c3ccn(S(=O)(=O)c4ccc(C)cc4)c3n2)cn1.
What is the InChIKey of 4-N-[(1S)-1-cyclopropylethyl]-2-N-(1-ethylpyrazol-4-yl)-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine-2,4-diamine?
The InChIKey is ROEFMVDEXHPUKY-INIZCTEOSA-N. The full InChI is InChI=1S/C23H27N7O2S/c1-4-29-14-18(13-24-29)26-23-27-21(25-16(3)17-7-8-17)20-11-12-30(22(20)28-23)33(31,32)19-9-5-15(2)6-10-19/h5-6,9-14,16-17H,4,7-8H2,1-3H3,(H2,25,26,27,28)/t16-/m0/s1.
What are the key properties of 4-N-[(1S)-1-cyclopropylethyl]-2-N-(1-ethylpyrazol-4-yl)-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine-2,4-diamine?
4-N-[(1S)-1-cyclopropylethyl]-2-N-(1-ethylpyrazol-4-yl)-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine-2,4-diamine has a molecular weight of 465.58 g/mol, XLogP of 4.15, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[(1S)-1-cyclopropylethyl]-2-N-(1-ethylpyrazol-4-yl)-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine-2,4-diamine is sourced from PubChem (CID 129266741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).