1-N'-[3-[5-chloro-8-fluoro-3-(5-fluoro-3-pyridinyl)-4-oxoquinazolin-2-yl]propyl]-2-cyanopropanediimidamide

C20H17ClF2N8O — CID 123334017

IUPAC1-N'-[3-[5-chloro-8-fluoro-3-(5-fluoro-3-pyridinyl)-4-oxoquinazolin-2-yl]propyl]-2-cyanopropanediimidamide
SMILES[H]/N=C(\N)C(C#N)/C(N)=N/CCCc1nc2c(F)ccc(Cl)c2c(=O)n1-c1cncc(F)c1
InChIInChI=1S/C20H17ClF2N8O/c21-13-3-4-14(23)17-16(13)20(32)31(11-6-10(22)8-28-9-11)15(30-17)2-1-5-29-19(27)12(7-24)18(25)26/h3-4,6,8-9,12H,1-2,5H2,(H3,25,26)(H2,27,29)
InChIKeyGBMQJZWHJRFUQL-UHFFFAOYSA-N
MW458.86 g/mol
LogP2.08
Rot. Bonds7

About 1-N'-[3-[5-chloro-8-fluoro-3-(5-fluoro-3-pyridinyl)-4-oxoquinazolin-2-yl]propyl]-2-cyanopropanediimidamide

1-N'-[3-[5-chloro-8-fluoro-3-(5-fluoro-3-pyridinyl)-4-oxoquinazolin-2-yl]propyl]-2-cyanopropanediimidamide (PubChem CID 123334017) has the molecular formula C20H17ClF2N8O and a molecular weight of 458.86 g/mol. Its IUPAC name is 1-N'-[3-[5-chloro-8-fluoro-3-(5-fluoro-3-pyridinyl)-4-oxoquinazolin-2-yl]propyl]-2-cyanopropanediimidamide.

Molecular Properties

Compound Name1-N'-[3-[5-chloro-8-fluoro-3-(5-fluoro-3-pyridinyl)-4-oxoquinazolin-2-yl]propyl]-2-cyanopropanediimidamide
PubChem CID123334017
Molecular FormulaC20H17ClF2N8O
Molecular Weight458.86 g/mol
Exact Mass458.12
IUPAC Name1-N'-[3-[5-chloro-8-fluoro-3-(5-fluoro-3-pyridinyl)-4-oxoquinazolin-2-yl]propyl]-2-cyanopropanediimidamide
SMILES[H]/N=C(\N)C(C#N)/C(N)=N/CCCc1nc2c(F)ccc(Cl)c2c(=O)n1-c1cncc(F)c1
InChIInChI=1S/C20H17ClF2N8O/c21-13-3-4-14(23)17-16(13)20(32)31(11-6-10(22)8-28-9-11)15(30-17)2-1-5-29-19(27)12(7-24)18(25)26/h3-4,6,8-9,12H,1-2,5H2,(H3,25,26)(H2,27,29)
InChIKeyGBMQJZWHJRFUQL-UHFFFAOYSA-N
XLogP2.08
TPSA159.82 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.86
LogP ≤ 52.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 1-N'-[3-[5-chloro-8-fluoro-3-(5-fluoro-3-pyridinyl)-4-oxoquinazolin-2-yl]propyl]-2-cyanopropanediimidamide?
The IUPAC name of 1-N'-[3-[5-chloro-8-fluoro-3-(5-fluoro-3-pyridinyl)-4-oxoquinazolin-2-yl]propyl]-2-cyanopropanediimidamide (CID 123334017) is 1-N'-[3-[5-chloro-8-fluoro-3-(5-fluoro-3-pyridinyl)-4-oxoquinazolin-2-yl]propyl]-2-cyanopropanediimidamide.
What is the SMILES notation for 1-N'-[3-[5-chloro-8-fluoro-3-(5-fluoro-3-pyridinyl)-4-oxoquinazolin-2-yl]propyl]-2-cyanopropanediimidamide?
The canonical SMILES for 1-N'-[3-[5-chloro-8-fluoro-3-(5-fluoro-3-pyridinyl)-4-oxoquinazolin-2-yl]propyl]-2-cyanopropanediimidamide is [H]/N=C(\N)C(C#N)/C(N)=N/CCCc1nc2c(F)ccc(Cl)c2c(=O)n1-c1cncc(F)c1.
What is the InChIKey of 1-N'-[3-[5-chloro-8-fluoro-3-(5-fluoro-3-pyridinyl)-4-oxoquinazolin-2-yl]propyl]-2-cyanopropanediimidamide?
The InChIKey is GBMQJZWHJRFUQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClF2N8O/c21-13-3-4-14(23)17-16(13)20(32)31(11-6-10(22)8-28-9-11)15(30-17)2-1-5-29-19(27)12(7-24)18(25)26/h3-4,6,8-9,12H,1-2,5H2,(H3,25,26)(H2,27,29).
What are the key properties of 1-N'-[3-[5-chloro-8-fluoro-3-(5-fluoro-3-pyridinyl)-4-oxoquinazolin-2-yl]propyl]-2-cyanopropanediimidamide?
1-N'-[3-[5-chloro-8-fluoro-3-(5-fluoro-3-pyridinyl)-4-oxoquinazolin-2-yl]propyl]-2-cyanopropanediimidamide has a molecular weight of 458.86 g/mol, XLogP of 2.08, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N'-[3-[5-chloro-8-fluoro-3-(5-fluoro-3-pyridinyl)-4-oxoquinazolin-2-yl]propyl]-2-cyanopropanediimidamide is sourced from PubChem (CID 123334017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).