7-chloro-N-[3-[2-[1-(fluoromethyl)cyclopropyl]ethyl]phenyl]-2-imino-1-methanimidoyl-N-methylquinazolin-4-amine

C22H23ClFN5 — CID 156557378

IUPAC7-chloro-N-[3-[2-[1-(fluoromethyl)cyclopropyl]ethyl]phenyl]-2-imino-1-methanimidoyl-N-methylquinazolin-4-amine
SMILES[H]/N=C/n1/c(=N/[H])nc(N(C)c2cccc(CCC3(CF)CC3)c2)c2ccc(Cl)cc21
InChIInChI=1S/C22H23ClFN5/c1-28(17-4-2-3-15(11-17)7-8-22(13-24)9-10-22)20-18-6-5-16(23)12-19(18)29(14-25)21(26)27-20/h2-6,11-12,14,25-26H,7-10,13H2,1H3/b25-14+,26-21+
InChIKeyJWPWFYUSCZZHBS-ATXWFHBDSA-N
MW411.91 g/mol
LogP5.07
Rot. Bonds7

About 7-chloro-N-[3-[2-[1-(fluoromethyl)cyclopropyl]ethyl]phenyl]-2-imino-1-methanimidoyl-N-methylquinazolin-4-amine

7-chloro-N-[3-[2-[1-(fluoromethyl)cyclopropyl]ethyl]phenyl]-2-imino-1-methanimidoyl-N-methylquinazolin-4-amine (PubChem CID 156557378) has the molecular formula C22H23ClFN5 and a molecular weight of 411.91 g/mol. Its IUPAC name is 7-chloro-N-[3-[2-[1-(fluoromethyl)cyclopropyl]ethyl]phenyl]-2-imino-1-methanimidoyl-N-methylquinazolin-4-amine.

Molecular Properties

Compound Name7-chloro-N-[3-[2-[1-(fluoromethyl)cyclopropyl]ethyl]phenyl]-2-imino-1-methanimidoyl-N-methylquinazolin-4-amine
PubChem CID156557378
Molecular FormulaC22H23ClFN5
Molecular Weight411.91 g/mol
Exact Mass411.16
IUPAC Name7-chloro-N-[3-[2-[1-(fluoromethyl)cyclopropyl]ethyl]phenyl]-2-imino-1-methanimidoyl-N-methylquinazolin-4-amine
SMILES[H]/N=C/n1/c(=N/[H])nc(N(C)c2cccc(CCC3(CF)CC3)c2)c2ccc(Cl)cc21
InChIInChI=1S/C22H23ClFN5/c1-28(17-4-2-3-15(11-17)7-8-22(13-24)9-10-22)20-18-6-5-16(23)12-19(18)29(14-25)21(26)27-20/h2-6,11-12,14,25-26H,7-10,13H2,1H3/b25-14+,26-21+
InChIKeyJWPWFYUSCZZHBS-ATXWFHBDSA-N
XLogP5.07
TPSA68.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.91
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

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CID 153608927
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Frequently Asked Questions

What is the IUPAC name of 7-chloro-N-[3-[2-[1-(fluoromethyl)cyclopropyl]ethyl]phenyl]-2-imino-1-methanimidoyl-N-methylquinazolin-4-amine?
The IUPAC name of 7-chloro-N-[3-[2-[1-(fluoromethyl)cyclopropyl]ethyl]phenyl]-2-imino-1-methanimidoyl-N-methylquinazolin-4-amine (CID 156557378) is 7-chloro-N-[3-[2-[1-(fluoromethyl)cyclopropyl]ethyl]phenyl]-2-imino-1-methanimidoyl-N-methylquinazolin-4-amine.
What is the SMILES notation for 7-chloro-N-[3-[2-[1-(fluoromethyl)cyclopropyl]ethyl]phenyl]-2-imino-1-methanimidoyl-N-methylquinazolin-4-amine?
The canonical SMILES for 7-chloro-N-[3-[2-[1-(fluoromethyl)cyclopropyl]ethyl]phenyl]-2-imino-1-methanimidoyl-N-methylquinazolin-4-amine is [H]/N=C/n1/c(=N/[H])nc(N(C)c2cccc(CCC3(CF)CC3)c2)c2ccc(Cl)cc21.
What is the InChIKey of 7-chloro-N-[3-[2-[1-(fluoromethyl)cyclopropyl]ethyl]phenyl]-2-imino-1-methanimidoyl-N-methylquinazolin-4-amine?
The InChIKey is JWPWFYUSCZZHBS-ATXWFHBDSA-N. The full InChI is InChI=1S/C22H23ClFN5/c1-28(17-4-2-3-15(11-17)7-8-22(13-24)9-10-22)20-18-6-5-16(23)12-19(18)29(14-25)21(26)27-20/h2-6,11-12,14,25-26H,7-10,13H2,1H3/b25-14+,26-21+.
What are the key properties of 7-chloro-N-[3-[2-[1-(fluoromethyl)cyclopropyl]ethyl]phenyl]-2-imino-1-methanimidoyl-N-methylquinazolin-4-amine?
7-chloro-N-[3-[2-[1-(fluoromethyl)cyclopropyl]ethyl]phenyl]-2-imino-1-methanimidoyl-N-methylquinazolin-4-amine has a molecular weight of 411.91 g/mol, XLogP of 5.07, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-N-[3-[2-[1-(fluoromethyl)cyclopropyl]ethyl]phenyl]-2-imino-1-methanimidoyl-N-methylquinazolin-4-amine is sourced from PubChem (CID 156557378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).