(2S)-N'-(3-bromophenyl)-N-cyano-2-methyl-4-(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboximidamide

C20H21BrN8 — CID 44542921

IUPAC(2S)-N'-(3-bromophenyl)-N-cyano-2-methyl-4-(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboximidamide
SMILESCc1cc2c(N3CCN(/C(=N/c4cccc(Br)c4)NC#N)[C@@H](C)C3)ncnc2[nH]1
InChIInChI=1S/C20H21BrN8/c1-13-8-17-18(26-13)24-12-25-19(17)28-6-7-29(14(2)10-28)20(23-11-22)27-16-5-3-4-15(21)9-16/h3-5,8-9,12,14H,6-7,10H2,1-2H3,(H,23,27)(H,24,25,26)/t14-/m0/s1
InChIKeyXTTGFHVGRVSEQJ-AWEZNQCLSA-N
MW453.35 g/mol
LogP3.30
Rot. Bonds2

About (2S)-N'-(3-bromophenyl)-N-cyano-2-methyl-4-(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboximidamide

(2S)-N'-(3-bromophenyl)-N-cyano-2-methyl-4-(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboximidamide (PubChem CID 44542921) has the molecular formula C20H21BrN8 and a molecular weight of 453.35 g/mol. Its IUPAC name is (2S)-N'-(3-bromophenyl)-N-cyano-2-methyl-4-(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboximidamide.

Molecular Properties

Compound Name(2S)-N'-(3-bromophenyl)-N-cyano-2-methyl-4-(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboximidamide
PubChem CID44542921
Molecular FormulaC20H21BrN8
Molecular Weight453.35 g/mol
Exact Mass452.11
IUPAC Name(2S)-N'-(3-bromophenyl)-N-cyano-2-methyl-4-(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboximidamide
SMILESCc1cc2c(N3CCN(/C(=N/c4cccc(Br)c4)NC#N)[C@@H](C)C3)ncnc2[nH]1
InChIInChI=1S/C20H21BrN8/c1-13-8-17-18(26-13)24-12-25-19(17)28-6-7-29(14(2)10-28)20(23-11-22)27-16-5-3-4-15(21)9-16/h3-5,8-9,12,14H,6-7,10H2,1-2H3,(H,23,27)(H,24,25,26)/t14-/m0/s1
InChIKeyXTTGFHVGRVSEQJ-AWEZNQCLSA-N
XLogP3.30
TPSA96.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.35
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'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)-N-cyano-2-methyl-4-(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboximidamide?
The IUPAC name of (2S)-N'-(3-bromophenyl)-N-cyano-2-methyl-4-(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboximidamide (CID 44542921) is (2S)-N'-(3-bromophenyl)-N-cyano-2-methyl-4-(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboximidamide.
What is the SMILES notation for (2S)-N'-(3-bromophenyl)-N-cyano-2-methyl-4-(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboximidamide?
The canonical SMILES for (2S)-N'-(3-bromophenyl)-N-cyano-2-methyl-4-(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboximidamide is Cc1cc2c(N3CCN(/C(=N/c4cccc(Br)c4)NC#N)[C@@H](C)C3)ncnc2[nH]1.
What is the InChIKey of (2S)-N'-(3-bromophenyl)-N-cyano-2-methyl-4-(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboximidamide?
The InChIKey is XTTGFHVGRVSEQJ-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H21BrN8/c1-13-8-17-18(26-13)24-12-25-19(17)28-6-7-29(14(2)10-28)20(23-11-22)27-16-5-3-4-15(21)9-16/h3-5,8-9,12,14H,6-7,10H2,1-2H3,(H,23,27)(H,24,25,26)/t14-/m0/s1.
What are the key properties of (2S)-N'-(3-bromophenyl)-N-cyano-2-methyl-4-(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboximidamide?
(2S)-N'-(3-bromophenyl)-N-cyano-2-methyl-4-(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboximidamide has a molecular weight of 453.35 g/mol, XLogP of 3.30, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N'-(3-bromophenyl)-N-cyano-2-methyl-4-(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboximidamide is sourced from PubChem (CID 44542921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).