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

C18H26N8O2 — CID 74402505

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

N'-cyano-N,N-bis(2-hydroxyethyl)-2-methyl-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboximidamide (PubChem CID 74402505) has the molecular formula C18H26N8O2 and a molecular weight of 386.46 g/mol. Its IUPAC name is N'-cyano-N,N-bis(2-hydroxyethyl)-2-methyl-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboximidamide.

Molecular Properties

• Compound Name: N'-cyano-N,N-bis(2-hydroxyethyl)-2-methyl-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboximidamide
• PubChem CID: 74402505
• Molecular Formula: C18H26N8O2
• Molecular Weight: 386.46 g/mol
• Exact Mass: 386.22
• IUPAC Name: N'-cyano-N,N-bis(2-hydroxyethyl)-2-methyl-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboximidamide
• SMILES: Cc1c[nH]c2ncnc(N3CCN(/C(=N/C#N)N(CCO)CCO)C(C)C3)c12
• InChI: InChI=1S/C18H26N8O2/c1-13-9-20-16-15(13)17(23-12-22-16)25-3-4-26(14(2)10-25)18(21-11-19)24(5-7-27)6-8-28/h9,12,14,27-28H,3-8,10H2,1-2H3,(H,20,22,23)/b21-18+
• InChIKey: ZZTUUTCBKPHYEE-DYTRJAOYSA-N
• XLogP: -0.10
• TPSA: 127.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	386.46
LogP ≤ 5	-0.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', '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 N'-cyano-N,N-bis(2-hydroxyethyl)-2-methyl-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboximidamide?

The IUPAC name of N'-cyano-N,N-bis(2-hydroxyethyl)-2-methyl-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboximidamide (CID 74402505) is N'-cyano-N,N-bis(2-hydroxyethyl)-2-methyl-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboximidamide.

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

The canonical SMILES for N'-cyano-N,N-bis(2-hydroxyethyl)-2-methyl-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboximidamide is Cc1c[nH]c2ncnc(N3CCN(/C(=N/C#N)N(CCO)CCO)C(C)C3)c12.

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

The InChIKey is ZZTUUTCBKPHYEE-DYTRJAOYSA-N. The full InChI is InChI=1S/C18H26N8O2/c1-13-9-20-16-15(13)17(23-12-22-16)25-3-4-26(14(2)10-25)18(21-11-19)24(5-7-27)6-8-28/h9,12,14,27-28H,3-8,10H2,1-2H3,(H,20,22,23)/b21-18+.

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

N'-cyano-N,N-bis(2-hydroxyethyl)-2-methyl-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboximidamide has a molecular weight of 386.46 g/mol, XLogP of -0.10, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N'-cyano-N,N-bis(2-hydroxyethyl)-2-methyl-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboximidamide is sourced from PubChem (CID 74402505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).