(2S)-N'-(3-bromo-4-fluorophenyl)-N-cyano-2-methyl-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboximidamide

C20H20BrFN8 — CID 44542926

IUPAC(2S)-N'-(3-bromo-4-fluorophenyl)-N-cyano-2-methyl-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboximidamide
SMILESCc1c[nH]c2ncnc(N3CCN(/C(=N/c4ccc(F)c(Br)c4)NC#N)[C@@H](C)C3)c12
InChIInChI=1S/C20H20BrFN8/c1-12-8-24-18-17(12)19(27-11-26-18)29-5-6-30(13(2)9-29)20(25-10-23)28-14-3-4-16(22)15(21)7-14/h3-4,7-8,11,13H,5-6,9H2,1-2H3,(H,25,28)(H,24,26,27)/t13-/m0/s1
InChIKeyRZCBPADGHYZXSD-ZDUSSCGKSA-N
MW471.34 g/mol
LogP3.44
Rot. Bonds2

About (2S)-N'-(3-bromo-4-fluorophenyl)-N-cyano-2-methyl-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboximidamide

(2S)-N'-(3-bromo-4-fluorophenyl)-N-cyano-2-methyl-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboximidamide (PubChem CID 44542926) has the molecular formula C20H20BrFN8 and a molecular weight of 471.34 g/mol. Its IUPAC name is (2S)-N'-(3-bromo-4-fluorophenyl)-N-cyano-2-methyl-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboximidamide.

Molecular Properties

Compound Name(2S)-N'-(3-bromo-4-fluorophenyl)-N-cyano-2-methyl-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboximidamide
PubChem CID44542926
Molecular FormulaC20H20BrFN8
Molecular Weight471.34 g/mol
Exact Mass470.10
IUPAC Name(2S)-N'-(3-bromo-4-fluorophenyl)-N-cyano-2-methyl-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboximidamide
SMILESCc1c[nH]c2ncnc(N3CCN(/C(=N/c4ccc(F)c(Br)c4)NC#N)[C@@H](C)C3)c12
InChIInChI=1S/C20H20BrFN8/c1-12-8-24-18-17(12)19(27-11-26-18)29-5-6-30(13(2)9-29)20(25-10-23)28-14-3-4-16(22)15(21)7-14/h3-4,7-8,11,13H,5-6,9H2,1-2H3,(H,25,28)(H,24,26,27)/t13-/m0/s1
InChIKeyRZCBPADGHYZXSD-ZDUSSCGKSA-N
XLogP3.44
TPSA96.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.34
LogP ≤ 53.44
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-bromo-4-fluorophenyl)-N-cyano-2-methyl-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboximidamide?
The IUPAC name of (2S)-N'-(3-bromo-4-fluorophenyl)-N-cyano-2-methyl-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboximidamide (CID 44542926) is (2S)-N'-(3-bromo-4-fluorophenyl)-N-cyano-2-methyl-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboximidamide.
What is the SMILES notation for (2S)-N'-(3-bromo-4-fluorophenyl)-N-cyano-2-methyl-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboximidamide?
The canonical SMILES for (2S)-N'-(3-bromo-4-fluorophenyl)-N-cyano-2-methyl-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboximidamide is Cc1c[nH]c2ncnc(N3CCN(/C(=N/c4ccc(F)c(Br)c4)NC#N)[C@@H](C)C3)c12.
What is the InChIKey of (2S)-N'-(3-bromo-4-fluorophenyl)-N-cyano-2-methyl-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboximidamide?
The InChIKey is RZCBPADGHYZXSD-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H20BrFN8/c1-12-8-24-18-17(12)19(27-11-26-18)29-5-6-30(13(2)9-29)20(25-10-23)28-14-3-4-16(22)15(21)7-14/h3-4,7-8,11,13H,5-6,9H2,1-2H3,(H,25,28)(H,24,26,27)/t13-/m0/s1.
What are the key properties of (2S)-N'-(3-bromo-4-fluorophenyl)-N-cyano-2-methyl-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboximidamide?
(2S)-N'-(3-bromo-4-fluorophenyl)-N-cyano-2-methyl-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboximidamide has a molecular weight of 471.34 g/mol, XLogP of 3.44, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N'-(3-bromo-4-fluorophenyl)-N-cyano-2-methyl-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboximidamide is sourced from PubChem (CID 44542926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).