[8-fluoro-4-[[6-(hydroxymethyl)-2-pyridinyl]-methylcarbamoyl]quinazolin-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid

C22H22FN5O6 — CID 122444923

IUPAC[8-fluoro-4-[[6-(hydroxymethyl)-2-pyridinyl]-methylcarbamoyl]quinazolin-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid
SMILESCN(C(=O)c1nc(N(C(=O)O)C(=O)OC(C)(C)C)nc2c(F)cccc12)c1cccc(CO)n1
InChIInChI=1S/C22H22FN5O6/c1-22(2,3)34-21(33)28(20(31)32)19-25-16-13(8-6-9-14(16)23)17(26-19)18(30)27(4)15-10-5-7-12(11-29)24-15/h5-10,29H,11H2,1-4H3,(H,31,32)
InChIKeyZXURZJNIRMHIML-UHFFFAOYSA-N
MW471.45 g/mol
LogP3.35
Rot. Bonds4

About [8-fluoro-4-[[6-(hydroxymethyl)-2-pyridinyl]-methylcarbamoyl]quinazolin-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid

[8-fluoro-4-[[6-(hydroxymethyl)-2-pyridinyl]-methylcarbamoyl]quinazolin-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid (PubChem CID 122444923) has the molecular formula C22H22FN5O6 and a molecular weight of 471.45 g/mol. Its IUPAC name is [8-fluoro-4-[[6-(hydroxymethyl)-2-pyridinyl]-methylcarbamoyl]quinazolin-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid.

Molecular Properties

Compound Name[8-fluoro-4-[[6-(hydroxymethyl)-2-pyridinyl]-methylcarbamoyl]quinazolin-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid
PubChem CID122444923
Molecular FormulaC22H22FN5O6
Molecular Weight471.45 g/mol
Exact Mass471.16
IUPAC Name[8-fluoro-4-[[6-(hydroxymethyl)-2-pyridinyl]-methylcarbamoyl]quinazolin-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid
SMILESCN(C(=O)c1nc(N(C(=O)O)C(=O)OC(C)(C)C)nc2c(F)cccc12)c1cccc(CO)n1
InChIInChI=1S/C22H22FN5O6/c1-22(2,3)34-21(33)28(20(31)32)19-25-16-13(8-6-9-14(16)23)17(26-19)18(30)27(4)15-10-5-7-12(11-29)24-15/h5-10,29H,11H2,1-4H3,(H,31,32)
InChIKeyZXURZJNIRMHIML-UHFFFAOYSA-N
XLogP3.35
TPSA146.05 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.45
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [8-fluoro-4-[[6-(hydroxymethyl)-2-pyridinyl]-methylcarbamoyl]quinazolin-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid?
The IUPAC name of [8-fluoro-4-[[6-(hydroxymethyl)-2-pyridinyl]-methylcarbamoyl]quinazolin-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid (CID 122444923) is [8-fluoro-4-[[6-(hydroxymethyl)-2-pyridinyl]-methylcarbamoyl]quinazolin-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid.
What is the SMILES notation for [8-fluoro-4-[[6-(hydroxymethyl)-2-pyridinyl]-methylcarbamoyl]quinazolin-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid?
The canonical SMILES for [8-fluoro-4-[[6-(hydroxymethyl)-2-pyridinyl]-methylcarbamoyl]quinazolin-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid is CN(C(=O)c1nc(N(C(=O)O)C(=O)OC(C)(C)C)nc2c(F)cccc12)c1cccc(CO)n1.
What is the InChIKey of [8-fluoro-4-[[6-(hydroxymethyl)-2-pyridinyl]-methylcarbamoyl]quinazolin-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid?
The InChIKey is ZXURZJNIRMHIML-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN5O6/c1-22(2,3)34-21(33)28(20(31)32)19-25-16-13(8-6-9-14(16)23)17(26-19)18(30)27(4)15-10-5-7-12(11-29)24-15/h5-10,29H,11H2,1-4H3,(H,31,32).
What are the key properties of [8-fluoro-4-[[6-(hydroxymethyl)-2-pyridinyl]-methylcarbamoyl]quinazolin-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid?
[8-fluoro-4-[[6-(hydroxymethyl)-2-pyridinyl]-methylcarbamoyl]quinazolin-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid has a molecular weight of 471.45 g/mol, XLogP of 3.35, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [8-fluoro-4-[[6-(hydroxymethyl)-2-pyridinyl]-methylcarbamoyl]quinazolin-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid is sourced from PubChem (CID 122444923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).