2-[[2-amino-7-[4-fluoro-2-(6-methoxy-2-pyridinyl)phenyl]-4-methyl-7,8-dihydro-6H-quinazolin-5-ylidene]amino]guanidine

C22H23FN8O — CID 68629309

IUPAC2-[[2-amino-7-[4-fluoro-2-(6-methoxy-2-pyridinyl)phenyl]-4-methyl-7,8-dihydro-6H-quinazolin-5-ylidene]amino]guanidine
SMILESCOc1cccc(-c2cc(F)ccc2C2CC(=NN=C(N)N)c3c(C)nc(N)nc3C2)n1
InChIInChI=1S/C22H23FN8O/c1-11-20-17(29-22(26)27-11)8-12(9-18(20)30-31-21(24)25)14-7-6-13(23)10-15(14)16-4-3-5-19(28-16)32-2/h3-7,10,12H,8-9H2,1-2H3,(H4,24,25,31)(H2,26,27,29)
InChIKeyYMTCQVXRPXDWIK-UHFFFAOYSA-N
MW434.48 g/mol
LogP2.28
Rot. Bonds4

About 2-[[2-amino-7-[4-fluoro-2-(6-methoxy-2-pyridinyl)phenyl]-4-methyl-7,8-dihydro-6H-quinazolin-5-ylidene]amino]guanidine

2-[[2-amino-7-[4-fluoro-2-(6-methoxy-2-pyridinyl)phenyl]-4-methyl-7,8-dihydro-6H-quinazolin-5-ylidene]amino]guanidine (PubChem CID 68629309) has the molecular formula C22H23FN8O and a molecular weight of 434.48 g/mol. Its IUPAC name is 2-[[2-amino-7-[4-fluoro-2-(6-methoxy-2-pyridinyl)phenyl]-4-methyl-7,8-dihydro-6H-quinazolin-5-ylidene]amino]guanidine.

Molecular Properties

Compound Name2-[[2-amino-7-[4-fluoro-2-(6-methoxy-2-pyridinyl)phenyl]-4-methyl-7,8-dihydro-6H-quinazolin-5-ylidene]amino]guanidine
PubChem CID68629309
Molecular FormulaC22H23FN8O
Molecular Weight434.48 g/mol
Exact Mass434.20
IUPAC Name2-[[2-amino-7-[4-fluoro-2-(6-methoxy-2-pyridinyl)phenyl]-4-methyl-7,8-dihydro-6H-quinazolin-5-ylidene]amino]guanidine
SMILESCOc1cccc(-c2cc(F)ccc2C2CC(=NN=C(N)N)c3c(C)nc(N)nc3C2)n1
InChIInChI=1S/C22H23FN8O/c1-11-20-17(29-22(26)27-11)8-12(9-18(20)30-31-21(24)25)14-7-6-13(23)10-15(14)16-4-3-5-19(28-16)32-2/h3-7,10,12H,8-9H2,1-2H3,(H4,24,25,31)(H2,26,27,29)
InChIKeyYMTCQVXRPXDWIK-UHFFFAOYSA-N
XLogP2.28
TPSA150.68 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.48
LogP ≤ 52.28
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'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-amino-7-[4-fluoro-2-(6-methoxy-2-pyridinyl)phenyl]-4-methyl-7,8-dihydro-6H-quinazolin-5-ylidene]amino]guanidine?
The IUPAC name of 2-[[2-amino-7-[4-fluoro-2-(6-methoxy-2-pyridinyl)phenyl]-4-methyl-7,8-dihydro-6H-quinazolin-5-ylidene]amino]guanidine (CID 68629309) is 2-[[2-amino-7-[4-fluoro-2-(6-methoxy-2-pyridinyl)phenyl]-4-methyl-7,8-dihydro-6H-quinazolin-5-ylidene]amino]guanidine.
What is the SMILES notation for 2-[[2-amino-7-[4-fluoro-2-(6-methoxy-2-pyridinyl)phenyl]-4-methyl-7,8-dihydro-6H-quinazolin-5-ylidene]amino]guanidine?
The canonical SMILES for 2-[[2-amino-7-[4-fluoro-2-(6-methoxy-2-pyridinyl)phenyl]-4-methyl-7,8-dihydro-6H-quinazolin-5-ylidene]amino]guanidine is COc1cccc(-c2cc(F)ccc2C2CC(=NN=C(N)N)c3c(C)nc(N)nc3C2)n1.
What is the InChIKey of 2-[[2-amino-7-[4-fluoro-2-(6-methoxy-2-pyridinyl)phenyl]-4-methyl-7,8-dihydro-6H-quinazolin-5-ylidene]amino]guanidine?
The InChIKey is YMTCQVXRPXDWIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN8O/c1-11-20-17(29-22(26)27-11)8-12(9-18(20)30-31-21(24)25)14-7-6-13(23)10-15(14)16-4-3-5-19(28-16)32-2/h3-7,10,12H,8-9H2,1-2H3,(H4,24,25,31)(H2,26,27,29).
What are the key properties of 2-[[2-amino-7-[4-fluoro-2-(6-methoxy-2-pyridinyl)phenyl]-4-methyl-7,8-dihydro-6H-quinazolin-5-ylidene]amino]guanidine?
2-[[2-amino-7-[4-fluoro-2-(6-methoxy-2-pyridinyl)phenyl]-4-methyl-7,8-dihydro-6H-quinazolin-5-ylidene]amino]guanidine has a molecular weight of 434.48 g/mol, XLogP of 2.28, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-amino-7-[4-fluoro-2-(6-methoxy-2-pyridinyl)phenyl]-4-methyl-7,8-dihydro-6H-quinazolin-5-ylidene]amino]guanidine is sourced from PubChem (CID 68629309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).