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

C22H25BrN8 — CID 44542470

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

(2S)-N'-(3-bromophenyl)-N-cyano-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2-propan-2-ylpiperazine-1-carboximidamide (PubChem CID 44542470) has the molecular formula C22H25BrN8 and a molecular weight of 481.40 g/mol. Its IUPAC name is (2S)-N'-(3-bromophenyl)-N-cyano-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2-propan-2-ylpiperazine-1-carboximidamide.

Molecular Properties

• Compound Name: (2S)-N'-(3-bromophenyl)-N-cyano-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2-propan-2-ylpiperazine-1-carboximidamide
• PubChem CID: 44542470
• Molecular Formula: C22H25BrN8
• Molecular Weight: 481.40 g/mol
• Exact Mass: 480.14
• IUPAC Name: (2S)-N'-(3-bromophenyl)-N-cyano-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2-propan-2-ylpiperazine-1-carboximidamide
• SMILES: Cc1c[nH]c2ncnc(N3CCN(/C(=N/c4cccc(Br)c4)NC#N)[C@@H](C(C)C)C3)c12
• InChI: InChI=1S/C22H25BrN8/c1-14(2)18-11-30(21-19-15(3)10-25-20(19)27-13-28-21)7-8-31(18)22(26-12-24)29-17-6-4-5-16(23)9-17/h4-6,9-10,13-14,18H,7-8,11H2,1-3H3,(H,26,29)(H,25,27,28)/t18-/m1/s1
• InChIKey: QXOXJENITDQYCG-GOSISDBHSA-N
• XLogP: 3.93
• TPSA: 96.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	481.40
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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'}

Frequently Asked Questions

What is the IUPAC name of (2S)-N'-(3-bromophenyl)-N-cyano-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2-propan-2-ylpiperazine-1-carboximidamide?

The IUPAC name of (2S)-N'-(3-bromophenyl)-N-cyano-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2-propan-2-ylpiperazine-1-carboximidamide (CID 44542470) is (2S)-N'-(3-bromophenyl)-N-cyano-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2-propan-2-ylpiperazine-1-carboximidamide.

What is the SMILES notation for (2S)-N'-(3-bromophenyl)-N-cyano-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2-propan-2-ylpiperazine-1-carboximidamide?

The canonical SMILES for (2S)-N'-(3-bromophenyl)-N-cyano-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2-propan-2-ylpiperazine-1-carboximidamide is Cc1c[nH]c2ncnc(N3CCN(/C(=N/c4cccc(Br)c4)NC#N)[C@@H](C(C)C)C3)c12.

What is the InChIKey of (2S)-N'-(3-bromophenyl)-N-cyano-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2-propan-2-ylpiperazine-1-carboximidamide?

The InChIKey is QXOXJENITDQYCG-GOSISDBHSA-N. The full InChI is InChI=1S/C22H25BrN8/c1-14(2)18-11-30(21-19-15(3)10-25-20(19)27-13-28-21)7-8-31(18)22(26-12-24)29-17-6-4-5-16(23)9-17/h4-6,9-10,13-14,18H,7-8,11H2,1-3H3,(H,26,29)(H,25,27,28)/t18-/m1/s1.

What are the key properties of (2S)-N'-(3-bromophenyl)-N-cyano-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2-propan-2-ylpiperazine-1-carboximidamide?

(2S)-N'-(3-bromophenyl)-N-cyano-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2-propan-2-ylpiperazine-1-carboximidamide has a molecular weight of 481.40 g/mol, XLogP of 3.93, 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)-N-cyano-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2-propan-2-ylpiperazine-1-carboximidamide is sourced from PubChem (CID 44542470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).