7-chloro-N-[3-(2,6-diazaspiro[3.3]heptan-2-yl)phenyl]-2-imino-1-methanimidoyl-N-methylquinazolin-4-amine

C21H22ClN7 — CID 165380695

IUPAC7-chloro-N-[3-(2,6-diazaspiro[3.3]heptan-2-yl)phenyl]-2-imino-1-methanimidoyl-N-methylquinazolin-4-amine
SMILES[H]/N=C/n1/c(=N/[H])nc(N(C)c2cccc(N3CC4(CNC4)C3)c2)c2ccc(Cl)cc21
InChIInChI=1S/C21H22ClN7/c1-27(15-3-2-4-16(8-15)28-11-21(12-28)9-25-10-21)19-17-6-5-14(22)7-18(17)29(13-23)20(24)26-19/h2-8,13,23-25H,9-12H2,1H3/b23-13+,24-20+
InChIKeyLVONSKMWXHSWRZ-WGHMEBRLSA-N
MW407.91 g/mol
LogP2.80
Rot. Bonds4

About 7-chloro-N-[3-(2,6-diazaspiro[3.3]heptan-2-yl)phenyl]-2-imino-1-methanimidoyl-N-methylquinazolin-4-amine

7-chloro-N-[3-(2,6-diazaspiro[3.3]heptan-2-yl)phenyl]-2-imino-1-methanimidoyl-N-methylquinazolin-4-amine (PubChem CID 165380695) has the molecular formula C21H22ClN7 and a molecular weight of 407.91 g/mol. Its IUPAC name is 7-chloro-N-[3-(2,6-diazaspiro[3.3]heptan-2-yl)phenyl]-2-imino-1-methanimidoyl-N-methylquinazolin-4-amine.

Molecular Properties

Compound Name7-chloro-N-[3-(2,6-diazaspiro[3.3]heptan-2-yl)phenyl]-2-imino-1-methanimidoyl-N-methylquinazolin-4-amine
PubChem CID165380695
Molecular FormulaC21H22ClN7
Molecular Weight407.91 g/mol
Exact Mass407.16
IUPAC Name7-chloro-N-[3-(2,6-diazaspiro[3.3]heptan-2-yl)phenyl]-2-imino-1-methanimidoyl-N-methylquinazolin-4-amine
SMILES[H]/N=C/n1/c(=N/[H])nc(N(C)c2cccc(N3CC4(CNC4)C3)c2)c2ccc(Cl)cc21
InChIInChI=1S/C21H22ClN7/c1-27(15-3-2-4-16(8-15)28-11-21(12-28)9-25-10-21)19-17-6-5-14(22)7-18(17)29(13-23)20(24)26-19/h2-8,13,23-25H,9-12H2,1H3/b23-13+,24-20+
InChIKeyLVONSKMWXHSWRZ-WGHMEBRLSA-N
XLogP2.80
TPSA84.03 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.91
LogP ≤ 52.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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 7-chloro-N-[3-(2,6-diazaspiro[3.3]heptan-2-yl)phenyl]-2-imino-1-methanimidoyl-N-methylquinazolin-4-amine?
The IUPAC name of 7-chloro-N-[3-(2,6-diazaspiro[3.3]heptan-2-yl)phenyl]-2-imino-1-methanimidoyl-N-methylquinazolin-4-amine (CID 165380695) is 7-chloro-N-[3-(2,6-diazaspiro[3.3]heptan-2-yl)phenyl]-2-imino-1-methanimidoyl-N-methylquinazolin-4-amine.
What is the SMILES notation for 7-chloro-N-[3-(2,6-diazaspiro[3.3]heptan-2-yl)phenyl]-2-imino-1-methanimidoyl-N-methylquinazolin-4-amine?
The canonical SMILES for 7-chloro-N-[3-(2,6-diazaspiro[3.3]heptan-2-yl)phenyl]-2-imino-1-methanimidoyl-N-methylquinazolin-4-amine is [H]/N=C/n1/c(=N/[H])nc(N(C)c2cccc(N3CC4(CNC4)C3)c2)c2ccc(Cl)cc21.
What is the InChIKey of 7-chloro-N-[3-(2,6-diazaspiro[3.3]heptan-2-yl)phenyl]-2-imino-1-methanimidoyl-N-methylquinazolin-4-amine?
The InChIKey is LVONSKMWXHSWRZ-WGHMEBRLSA-N. The full InChI is InChI=1S/C21H22ClN7/c1-27(15-3-2-4-16(8-15)28-11-21(12-28)9-25-10-21)19-17-6-5-14(22)7-18(17)29(13-23)20(24)26-19/h2-8,13,23-25H,9-12H2,1H3/b23-13+,24-20+.
What are the key properties of 7-chloro-N-[3-(2,6-diazaspiro[3.3]heptan-2-yl)phenyl]-2-imino-1-methanimidoyl-N-methylquinazolin-4-amine?
7-chloro-N-[3-(2,6-diazaspiro[3.3]heptan-2-yl)phenyl]-2-imino-1-methanimidoyl-N-methylquinazolin-4-amine has a molecular weight of 407.91 g/mol, XLogP of 2.80, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-N-[3-(2,6-diazaspiro[3.3]heptan-2-yl)phenyl]-2-imino-1-methanimidoyl-N-methylquinazolin-4-amine is sourced from PubChem (CID 165380695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).