(2S)-N-(3-bromophenyl)-2-methyl-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N'-methylsulfonylpiperazine-1-carboximidamide

C20H24BrN7O2S — CID 44542923

IUPAC(2S)-N-(3-bromophenyl)-2-methyl-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N'-methylsulfonylpiperazine-1-carboximidamide
SMILESCc1c[nH]c2ncnc(N3CCN(/C(=N/S(C)(=O)=O)Nc4cccc(Br)c4)[C@@H](C)C3)c12
InChIInChI=1S/C20H24BrN7O2S/c1-13-10-22-18-17(13)19(24-12-23-18)27-7-8-28(14(2)11-27)20(26-31(3,29)30)25-16-6-4-5-15(21)9-16/h4-6,9-10,12,14H,7-8,11H2,1-3H3,(H,25,26)(H,22,23,24)/t14-/m0/s1
InChIKeyZZABGZFZUJBLLS-AWEZNQCLSA-N
MW506.43 g/mol
LogP2.97
Rot. Bonds3

About (2S)-N-(3-bromophenyl)-2-methyl-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N'-methylsulfonylpiperazine-1-carboximidamide

(2S)-N-(3-bromophenyl)-2-methyl-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N'-methylsulfonylpiperazine-1-carboximidamide (PubChem CID 44542923) has the molecular formula C20H24BrN7O2S and a molecular weight of 506.43 g/mol. Its IUPAC name is (2S)-N-(3-bromophenyl)-2-methyl-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N'-methylsulfonylpiperazine-1-carboximidamide.

Molecular Properties

Compound Name(2S)-N-(3-bromophenyl)-2-methyl-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N'-methylsulfonylpiperazine-1-carboximidamide
PubChem CID44542923
Molecular FormulaC20H24BrN7O2S
Molecular Weight506.43 g/mol
Exact Mass505.09
IUPAC Name(2S)-N-(3-bromophenyl)-2-methyl-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N'-methylsulfonylpiperazine-1-carboximidamide
SMILESCc1c[nH]c2ncnc(N3CCN(/C(=N/S(C)(=O)=O)Nc4cccc(Br)c4)[C@@H](C)C3)c12
InChIInChI=1S/C20H24BrN7O2S/c1-13-10-22-18-17(13)19(24-12-23-18)27-7-8-28(14(2)11-27)20(26-31(3,29)30)25-16-6-4-5-15(21)9-16/h4-6,9-10,12,14H,7-8,11H2,1-3H3,(H,25,26)(H,22,23,24)/t14-/m0/s1
InChIKeyZZABGZFZUJBLLS-AWEZNQCLSA-N
XLogP2.97
TPSA106.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.43
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-(3-bromophenyl)-2-methyl-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N'-methylsulfonylpiperazine-1-carboximidamide?
The IUPAC name of (2S)-N-(3-bromophenyl)-2-methyl-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N'-methylsulfonylpiperazine-1-carboximidamide (CID 44542923) is (2S)-N-(3-bromophenyl)-2-methyl-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N'-methylsulfonylpiperazine-1-carboximidamide.
What is the SMILES notation for (2S)-N-(3-bromophenyl)-2-methyl-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N'-methylsulfonylpiperazine-1-carboximidamide?
The canonical SMILES for (2S)-N-(3-bromophenyl)-2-methyl-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N'-methylsulfonylpiperazine-1-carboximidamide is Cc1c[nH]c2ncnc(N3CCN(/C(=N/S(C)(=O)=O)Nc4cccc(Br)c4)[C@@H](C)C3)c12.
What is the InChIKey of (2S)-N-(3-bromophenyl)-2-methyl-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N'-methylsulfonylpiperazine-1-carboximidamide?
The InChIKey is ZZABGZFZUJBLLS-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H24BrN7O2S/c1-13-10-22-18-17(13)19(24-12-23-18)27-7-8-28(14(2)11-27)20(26-31(3,29)30)25-16-6-4-5-15(21)9-16/h4-6,9-10,12,14H,7-8,11H2,1-3H3,(H,25,26)(H,22,23,24)/t14-/m0/s1.
What are the key properties of (2S)-N-(3-bromophenyl)-2-methyl-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N'-methylsulfonylpiperazine-1-carboximidamide?
(2S)-N-(3-bromophenyl)-2-methyl-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N'-methylsulfonylpiperazine-1-carboximidamide has a molecular weight of 506.43 g/mol, XLogP of 2.97, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(3-bromophenyl)-2-methyl-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N'-methylsulfonylpiperazine-1-carboximidamide is sourced from PubChem (CID 44542923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).