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

C19H19BrN8 — CID 44542772

IUPACN'-(3-bromophenyl)-N-cyano-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboximidamide
SMILESCc1c[nH]c2ncnc(N3CCN(/C(=N/c4cccc(Br)c4)NC#N)CC3)c12
InChIInChI=1S/C19H19BrN8/c1-13-10-22-17-16(13)18(25-12-24-17)27-5-7-28(8-6-27)19(23-11-21)26-15-4-2-3-14(20)9-15/h2-4,9-10,12H,5-8H2,1H3,(H,23,26)(H,22,24,25)
InChIKeyKXDMWKDZFFHEHC-UHFFFAOYSA-N
MW439.32 g/mol
LogP2.91
Rot. Bonds2

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

N'-(3-bromophenyl)-N-cyano-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboximidamide (PubChem CID 44542772) has the molecular formula C19H19BrN8 and a molecular weight of 439.32 g/mol. Its IUPAC name is N'-(3-bromophenyl)-N-cyano-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboximidamide.

Molecular Properties

Compound NameN'-(3-bromophenyl)-N-cyano-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboximidamide
PubChem CID44542772
Molecular FormulaC19H19BrN8
Molecular Weight439.32 g/mol
Exact Mass438.09
IUPAC NameN'-(3-bromophenyl)-N-cyano-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboximidamide
SMILESCc1c[nH]c2ncnc(N3CCN(/C(=N/c4cccc(Br)c4)NC#N)CC3)c12
InChIInChI=1S/C19H19BrN8/c1-13-10-22-17-16(13)18(25-12-24-17)27-5-7-28(8-6-27)19(23-11-21)26-15-4-2-3-14(20)9-15/h2-4,9-10,12H,5-8H2,1H3,(H,23,26)(H,22,24,25)
InChIKeyKXDMWKDZFFHEHC-UHFFFAOYSA-N
XLogP2.91
TPSA96.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.32
LogP ≤ 52.91
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 N'-(3-bromophenyl)-N-cyano-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboximidamide?
The IUPAC name of N'-(3-bromophenyl)-N-cyano-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboximidamide (CID 44542772) is N'-(3-bromophenyl)-N-cyano-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboximidamide.
What is the SMILES notation for N'-(3-bromophenyl)-N-cyano-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboximidamide?
The canonical SMILES for N'-(3-bromophenyl)-N-cyano-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboximidamide is Cc1c[nH]c2ncnc(N3CCN(/C(=N/c4cccc(Br)c4)NC#N)CC3)c12.
What is the InChIKey of N'-(3-bromophenyl)-N-cyano-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboximidamide?
The InChIKey is KXDMWKDZFFHEHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrN8/c1-13-10-22-17-16(13)18(25-12-24-17)27-5-7-28(8-6-27)19(23-11-21)26-15-4-2-3-14(20)9-15/h2-4,9-10,12H,5-8H2,1H3,(H,23,26)(H,22,24,25).
What are the key properties of N'-(3-bromophenyl)-N-cyano-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboximidamide?
N'-(3-bromophenyl)-N-cyano-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboximidamide has a molecular weight of 439.32 g/mol, XLogP of 2.91, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3-bromophenyl)-N-cyano-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboximidamide is sourced from PubChem (CID 44542772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).