4-N-(5-ethyl-1H-pyrazol-3-yl)-2-N-[(5-fluoro-2-pyridinyl)methyl]-5-methoxyquinazoline-2,4-diamine

C20H20FN7O — CID 164613241

IUPAC4-N-(5-ethyl-1H-pyrazol-3-yl)-2-N-[(5-fluoro-2-pyridinyl)methyl]-5-methoxyquinazoline-2,4-diamine
SMILESCCc1cc(Nc2nc(NCc3ccc(F)cn3)nc3cccc(OC)c23)n[nH]1
InChIInChI=1S/C20H20FN7O/c1-3-13-9-17(28-27-13)25-19-18-15(5-4-6-16(18)29-2)24-20(26-19)23-11-14-8-7-12(21)10-22-14/h4-10H,3,11H2,1-2H3,(H3,23,24,25,26,27,28)
InChIKeyPTJBMQVUHYZJLN-UHFFFAOYSA-N
MW393.43 g/mol
LogP3.81
Rot. Bonds7

About 4-N-(5-ethyl-1H-pyrazol-3-yl)-2-N-[(5-fluoro-2-pyridinyl)methyl]-5-methoxyquinazoline-2,4-diamine

4-N-(5-ethyl-1H-pyrazol-3-yl)-2-N-[(5-fluoro-2-pyridinyl)methyl]-5-methoxyquinazoline-2,4-diamine (PubChem CID 164613241) has the molecular formula C20H20FN7O and a molecular weight of 393.43 g/mol. Its IUPAC name is 4-N-(5-ethyl-1H-pyrazol-3-yl)-2-N-[(5-fluoro-2-pyridinyl)methyl]-5-methoxyquinazoline-2,4-diamine.

Molecular Properties

Compound Name4-N-(5-ethyl-1H-pyrazol-3-yl)-2-N-[(5-fluoro-2-pyridinyl)methyl]-5-methoxyquinazoline-2,4-diamine
PubChem CID164613241
Molecular FormulaC20H20FN7O
Molecular Weight393.43 g/mol
Exact Mass393.17
IUPAC Name4-N-(5-ethyl-1H-pyrazol-3-yl)-2-N-[(5-fluoro-2-pyridinyl)methyl]-5-methoxyquinazoline-2,4-diamine
SMILESCCc1cc(Nc2nc(NCc3ccc(F)cn3)nc3cccc(OC)c23)n[nH]1
InChIInChI=1S/C20H20FN7O/c1-3-13-9-17(28-27-13)25-19-18-15(5-4-6-16(18)29-2)24-20(26-19)23-11-14-8-7-12(21)10-22-14/h4-10H,3,11H2,1-2H3,(H3,23,24,25,26,27,28)
InChIKeyPTJBMQVUHYZJLN-UHFFFAOYSA-N
XLogP3.81
TPSA100.64 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.43
LogP ≤ 53.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-N-(5-ethyl-1H-pyrazol-3-yl)-2-N-[(5-fluoro-2-pyridinyl)methyl]-5-methoxyquinazoline-2,4-diamine?
The IUPAC name of 4-N-(5-ethyl-1H-pyrazol-3-yl)-2-N-[(5-fluoro-2-pyridinyl)methyl]-5-methoxyquinazoline-2,4-diamine (CID 164613241) is 4-N-(5-ethyl-1H-pyrazol-3-yl)-2-N-[(5-fluoro-2-pyridinyl)methyl]-5-methoxyquinazoline-2,4-diamine.
What is the SMILES notation for 4-N-(5-ethyl-1H-pyrazol-3-yl)-2-N-[(5-fluoro-2-pyridinyl)methyl]-5-methoxyquinazoline-2,4-diamine?
The canonical SMILES for 4-N-(5-ethyl-1H-pyrazol-3-yl)-2-N-[(5-fluoro-2-pyridinyl)methyl]-5-methoxyquinazoline-2,4-diamine is CCc1cc(Nc2nc(NCc3ccc(F)cn3)nc3cccc(OC)c23)n[nH]1.
What is the InChIKey of 4-N-(5-ethyl-1H-pyrazol-3-yl)-2-N-[(5-fluoro-2-pyridinyl)methyl]-5-methoxyquinazoline-2,4-diamine?
The InChIKey is PTJBMQVUHYZJLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN7O/c1-3-13-9-17(28-27-13)25-19-18-15(5-4-6-16(18)29-2)24-20(26-19)23-11-14-8-7-12(21)10-22-14/h4-10H,3,11H2,1-2H3,(H3,23,24,25,26,27,28).
What are the key properties of 4-N-(5-ethyl-1H-pyrazol-3-yl)-2-N-[(5-fluoro-2-pyridinyl)methyl]-5-methoxyquinazoline-2,4-diamine?
4-N-(5-ethyl-1H-pyrazol-3-yl)-2-N-[(5-fluoro-2-pyridinyl)methyl]-5-methoxyquinazoline-2,4-diamine has a molecular weight of 393.43 g/mol, XLogP of 3.81, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(5-ethyl-1H-pyrazol-3-yl)-2-N-[(5-fluoro-2-pyridinyl)methyl]-5-methoxyquinazoline-2,4-diamine is sourced from PubChem (CID 164613241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).