(NE)-N-[[6-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-2-yl]methylidene]hydroxylamine

C22H23N7O3S — CID 164822067

IUPAC(NE)-N-[[6-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-2-yl]methylidene]hydroxylamine
SMILESCc1ccc(S(=O)(=O)n2ccc3c(N(C)C4CCc5cc(/C=N/O)nn5C4)ncnc32)cc1
InChIInChI=1S/C22H23N7O3S/c1-15-3-7-19(8-4-15)33(31,32)29-10-9-20-21(23-14-24-22(20)29)27(2)18-6-5-17-11-16(12-25-30)26-28(17)13-18/h3-4,7-12,14,18,30H,5-6,13H2,1-2H3/b25-12+
InChIKeyFXHJXGLYYBWWAV-BRJLIKDPSA-N
MW465.54 g/mol
LogP2.43
Rot. Bonds5

About (NE)-N-[[6-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-2-yl]methylidene]hydroxylamine

(NE)-N-[[6-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-2-yl]methylidene]hydroxylamine (PubChem CID 164822067) has the molecular formula C22H23N7O3S and a molecular weight of 465.54 g/mol. Its IUPAC name is (NE)-N-[[6-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-2-yl]methylidene]hydroxylamine.

Molecular Properties

Compound Name(NE)-N-[[6-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-2-yl]methylidene]hydroxylamine
PubChem CID164822067
Molecular FormulaC22H23N7O3S
Molecular Weight465.54 g/mol
Exact Mass465.16
IUPAC Name(NE)-N-[[6-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-2-yl]methylidene]hydroxylamine
SMILESCc1ccc(S(=O)(=O)n2ccc3c(N(C)C4CCc5cc(/C=N/O)nn5C4)ncnc32)cc1
InChIInChI=1S/C22H23N7O3S/c1-15-3-7-19(8-4-15)33(31,32)29-10-9-20-21(23-14-24-22(20)29)27(2)18-6-5-17-11-16(12-25-30)26-28(17)13-18/h3-4,7-12,14,18,30H,5-6,13H2,1-2H3/b25-12+
InChIKeyFXHJXGLYYBWWAV-BRJLIKDPSA-N
XLogP2.43
TPSA118.50 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.54
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (NE)-N-[[6-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-2-yl]methylidene]hydroxylamine?
The IUPAC name of (NE)-N-[[6-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-2-yl]methylidene]hydroxylamine (CID 164822067) is (NE)-N-[[6-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-2-yl]methylidene]hydroxylamine.
What is the SMILES notation for (NE)-N-[[6-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-2-yl]methylidene]hydroxylamine?
The canonical SMILES for (NE)-N-[[6-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-2-yl]methylidene]hydroxylamine is Cc1ccc(S(=O)(=O)n2ccc3c(N(C)C4CCc5cc(/C=N/O)nn5C4)ncnc32)cc1.
What is the InChIKey of (NE)-N-[[6-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-2-yl]methylidene]hydroxylamine?
The InChIKey is FXHJXGLYYBWWAV-BRJLIKDPSA-N. The full InChI is InChI=1S/C22H23N7O3S/c1-15-3-7-19(8-4-15)33(31,32)29-10-9-20-21(23-14-24-22(20)29)27(2)18-6-5-17-11-16(12-25-30)26-28(17)13-18/h3-4,7-12,14,18,30H,5-6,13H2,1-2H3/b25-12+.
What are the key properties of (NE)-N-[[6-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-2-yl]methylidene]hydroxylamine?
(NE)-N-[[6-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-2-yl]methylidene]hydroxylamine has a molecular weight of 465.54 g/mol, XLogP of 2.43, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[[6-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-2-yl]methylidene]hydroxylamine is sourced from PubChem (CID 164822067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).