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

C19H18BrClN8 — CID 44542776

IUPAC(2S)-N'-(3-bromophenyl)-4-(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-cyano-2-methylpiperazine-1-carboximidamide
SMILESC[C@H]1CN(c2ncnc3[nH]cc(Cl)c23)CCN1/C(=N/c1cccc(Br)c1)NC#N
InChIInChI=1S/C19H18BrClN8/c1-12-9-28(18-16-15(21)8-23-17(16)25-11-26-18)5-6-29(12)19(24-10-22)27-14-4-2-3-13(20)7-14/h2-4,7-8,11-12H,5-6,9H2,1H3,(H,24,27)(H,23,25,26)/t12-/m0/s1
InChIKeyCZFWUZDEOVCKHA-LBPRGKRZSA-N
MW473.77 g/mol
LogP3.64
Rot. Bonds2

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

(2S)-N'-(3-bromophenyl)-4-(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-cyano-2-methylpiperazine-1-carboximidamide (PubChem CID 44542776) has the molecular formula C19H18BrClN8 and a molecular weight of 473.77 g/mol. Its IUPAC name is (2S)-N'-(3-bromophenyl)-4-(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-cyano-2-methylpiperazine-1-carboximidamide.

Molecular Properties

Compound Name(2S)-N'-(3-bromophenyl)-4-(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-cyano-2-methylpiperazine-1-carboximidamide
PubChem CID44542776
Molecular FormulaC19H18BrClN8
Molecular Weight473.77 g/mol
Exact Mass472.05
IUPAC Name(2S)-N'-(3-bromophenyl)-4-(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-cyano-2-methylpiperazine-1-carboximidamide
SMILESC[C@H]1CN(c2ncnc3[nH]cc(Cl)c23)CCN1/C(=N/c1cccc(Br)c1)NC#N
InChIInChI=1S/C19H18BrClN8/c1-12-9-28(18-16-15(21)8-23-17(16)25-11-26-18)5-6-29(12)19(24-10-22)27-14-4-2-3-13(20)7-14/h2-4,7-8,11-12H,5-6,9H2,1H3,(H,24,27)(H,23,25,26)/t12-/m0/s1
InChIKeyCZFWUZDEOVCKHA-LBPRGKRZSA-N
XLogP3.64
TPSA96.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.77
LogP ≤ 53.64
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)-4-(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-cyano-2-methylpiperazine-1-carboximidamide?
The IUPAC name of (2S)-N'-(3-bromophenyl)-4-(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-cyano-2-methylpiperazine-1-carboximidamide (CID 44542776) is (2S)-N'-(3-bromophenyl)-4-(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-cyano-2-methylpiperazine-1-carboximidamide.
What is the SMILES notation for (2S)-N'-(3-bromophenyl)-4-(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-cyano-2-methylpiperazine-1-carboximidamide?
The canonical SMILES for (2S)-N'-(3-bromophenyl)-4-(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-cyano-2-methylpiperazine-1-carboximidamide is C[C@H]1CN(c2ncnc3[nH]cc(Cl)c23)CCN1/C(=N/c1cccc(Br)c1)NC#N.
What is the InChIKey of (2S)-N'-(3-bromophenyl)-4-(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-cyano-2-methylpiperazine-1-carboximidamide?
The InChIKey is CZFWUZDEOVCKHA-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H18BrClN8/c1-12-9-28(18-16-15(21)8-23-17(16)25-11-26-18)5-6-29(12)19(24-10-22)27-14-4-2-3-13(20)7-14/h2-4,7-8,11-12H,5-6,9H2,1H3,(H,24,27)(H,23,25,26)/t12-/m0/s1.
What are the key properties of (2S)-N'-(3-bromophenyl)-4-(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-cyano-2-methylpiperazine-1-carboximidamide?
(2S)-N'-(3-bromophenyl)-4-(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-cyano-2-methylpiperazine-1-carboximidamide has a molecular weight of 473.77 g/mol, XLogP of 3.64, 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)-4-(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-cyano-2-methylpiperazine-1-carboximidamide is sourced from PubChem (CID 44542776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).