N-[(6-cyano-3-pyridinyl)methyl]-2-methanimidoyl-3-methylimino-N'-(2-phenylimidazo[1,2-a]pyrimidin-7-yl)butanediamide

C25H21N9O2 — CID 123441060

IUPACN-[(6-cyano-3-pyridinyl)methyl]-2-methanimidoyl-3-methylimino-N'-(2-phenylimidazo[1,2-a]pyrimidin-7-yl)butanediamide
SMILES[H]/N=C/C(C(=O)NCc1ccc(C#N)nc1)/C(=N\C)C(=O)Nc1ccn2cc(-c3ccccc3)nc2n1
InChIInChI=1S/C25H21N9O2/c1-28-22(19(12-27)23(35)30-14-16-7-8-18(11-26)29-13-16)24(36)32-21-9-10-34-15-20(31-25(34)33-21)17-5-3-2-4-6-17/h2-10,12-13,15,19,27H,14H2,1H3,(H,30,35)(H,31,32,33,36)/b27-12+,28-22+
InChIKeyAHKZTEAMSXUGLD-MCTPMTQVSA-N
MW479.50 g/mol
LogP2.25
Rot. Bonds8

About N-[(6-cyano-3-pyridinyl)methyl]-2-methanimidoyl-3-methylimino-N'-(2-phenylimidazo[1,2-a]pyrimidin-7-yl)butanediamide

N-[(6-cyano-3-pyridinyl)methyl]-2-methanimidoyl-3-methylimino-N'-(2-phenylimidazo[1,2-a]pyrimidin-7-yl)butanediamide (PubChem CID 123441060) has the molecular formula C25H21N9O2 and a molecular weight of 479.50 g/mol. Its IUPAC name is N-[(6-cyano-3-pyridinyl)methyl]-2-methanimidoyl-3-methylimino-N'-(2-phenylimidazo[1,2-a]pyrimidin-7-yl)butanediamide.

Molecular Properties

Compound NameN-[(6-cyano-3-pyridinyl)methyl]-2-methanimidoyl-3-methylimino-N'-(2-phenylimidazo[1,2-a]pyrimidin-7-yl)butanediamide
PubChem CID123441060
Molecular FormulaC25H21N9O2
Molecular Weight479.50 g/mol
Exact Mass479.18
IUPAC NameN-[(6-cyano-3-pyridinyl)methyl]-2-methanimidoyl-3-methylimino-N'-(2-phenylimidazo[1,2-a]pyrimidin-7-yl)butanediamide
SMILES[H]/N=C/C(C(=O)NCc1ccc(C#N)nc1)/C(=N\C)C(=O)Nc1ccn2cc(-c3ccccc3)nc2n1
InChIInChI=1S/C25H21N9O2/c1-28-22(19(12-27)23(35)30-14-16-7-8-18(11-26)29-13-16)24(36)32-21-9-10-34-15-20(31-25(34)33-21)17-5-3-2-4-6-17/h2-10,12-13,15,19,27H,14H2,1H3,(H,30,35)(H,31,32,33,36)/b27-12+,28-22+
InChIKeyAHKZTEAMSXUGLD-MCTPMTQVSA-N
XLogP2.25
TPSA161.28 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.50
LogP ≤ 52.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(6-cyano-3-pyridinyl)methyl]-2-methanimidoyl-3-methylimino-N'-(2-phenylimidazo[1,2-a]pyrimidin-7-yl)butanediamide?
The IUPAC name of N-[(6-cyano-3-pyridinyl)methyl]-2-methanimidoyl-3-methylimino-N'-(2-phenylimidazo[1,2-a]pyrimidin-7-yl)butanediamide (CID 123441060) is N-[(6-cyano-3-pyridinyl)methyl]-2-methanimidoyl-3-methylimino-N'-(2-phenylimidazo[1,2-a]pyrimidin-7-yl)butanediamide.
What is the SMILES notation for N-[(6-cyano-3-pyridinyl)methyl]-2-methanimidoyl-3-methylimino-N'-(2-phenylimidazo[1,2-a]pyrimidin-7-yl)butanediamide?
The canonical SMILES for N-[(6-cyano-3-pyridinyl)methyl]-2-methanimidoyl-3-methylimino-N'-(2-phenylimidazo[1,2-a]pyrimidin-7-yl)butanediamide is [H]/N=C/C(C(=O)NCc1ccc(C#N)nc1)/C(=N\C)C(=O)Nc1ccn2cc(-c3ccccc3)nc2n1.
What is the InChIKey of N-[(6-cyano-3-pyridinyl)methyl]-2-methanimidoyl-3-methylimino-N'-(2-phenylimidazo[1,2-a]pyrimidin-7-yl)butanediamide?
The InChIKey is AHKZTEAMSXUGLD-MCTPMTQVSA-N. The full InChI is InChI=1S/C25H21N9O2/c1-28-22(19(12-27)23(35)30-14-16-7-8-18(11-26)29-13-16)24(36)32-21-9-10-34-15-20(31-25(34)33-21)17-5-3-2-4-6-17/h2-10,12-13,15,19,27H,14H2,1H3,(H,30,35)(H,31,32,33,36)/b27-12+,28-22+.
What are the key properties of N-[(6-cyano-3-pyridinyl)methyl]-2-methanimidoyl-3-methylimino-N'-(2-phenylimidazo[1,2-a]pyrimidin-7-yl)butanediamide?
N-[(6-cyano-3-pyridinyl)methyl]-2-methanimidoyl-3-methylimino-N'-(2-phenylimidazo[1,2-a]pyrimidin-7-yl)butanediamide has a molecular weight of 479.50 g/mol, XLogP of 2.25, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-cyano-3-pyridinyl)methyl]-2-methanimidoyl-3-methylimino-N'-(2-phenylimidazo[1,2-a]pyrimidin-7-yl)butanediamide is sourced from PubChem (CID 123441060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).