tert-butyl N-[4-[[6-(chloromethyl)-2-pyridinyl]methylcarbamoyl]-8-fluoroquinazolin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

C26H29ClFN5O5 — CID 122444947

IUPACtert-butyl N-[4-[[6-(chloromethyl)-2-pyridinyl]methylcarbamoyl]-8-fluoroquinazolin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1nc(C(=O)NCc2cccc(CCl)n2)c2cccc(F)c2n1
InChIInChI=1S/C26H29ClFN5O5/c1-25(2,3)37-23(35)33(24(36)38-26(4,5)6)22-31-19-17(11-8-12-18(19)28)20(32-22)21(34)29-14-16-10-7-9-15(13-27)30-16/h7-12H,13-14H2,1-6H3,(H,29,34)
InChIKeyMHFITXUAPJTKKN-UHFFFAOYSA-N
MW546.00 g/mol
LogP5.51
Rot. Bonds5

About tert-butyl N-[4-[[6-(chloromethyl)-2-pyridinyl]methylcarbamoyl]-8-fluoroquinazolin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

tert-butyl N-[4-[[6-(chloromethyl)-2-pyridinyl]methylcarbamoyl]-8-fluoroquinazolin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (PubChem CID 122444947) has the molecular formula C26H29ClFN5O5 and a molecular weight of 546.00 g/mol. Its IUPAC name is tert-butyl N-[4-[[6-(chloromethyl)-2-pyridinyl]methylcarbamoyl]-8-fluoroquinazolin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[[6-(chloromethyl)-2-pyridinyl]methylcarbamoyl]-8-fluoroquinazolin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
PubChem CID122444947
Molecular FormulaC26H29ClFN5O5
Molecular Weight546.00 g/mol
Exact Mass545.18
IUPAC Nametert-butyl N-[4-[[6-(chloromethyl)-2-pyridinyl]methylcarbamoyl]-8-fluoroquinazolin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1nc(C(=O)NCc2cccc(CCl)n2)c2cccc(F)c2n1
InChIInChI=1S/C26H29ClFN5O5/c1-25(2,3)37-23(35)33(24(36)38-26(4,5)6)22-31-19-17(11-8-12-18(19)28)20(32-22)21(34)29-14-16-10-7-9-15(13-27)30-16/h7-12H,13-14H2,1-6H3,(H,29,34)
InChIKeyMHFITXUAPJTKKN-UHFFFAOYSA-N
XLogP5.51
TPSA123.61 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.00
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[[6-(chloromethyl)-2-pyridinyl]methylcarbamoyl]-8-fluoroquinazolin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The IUPAC name of tert-butyl N-[4-[[6-(chloromethyl)-2-pyridinyl]methylcarbamoyl]-8-fluoroquinazolin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (CID 122444947) is tert-butyl N-[4-[[6-(chloromethyl)-2-pyridinyl]methylcarbamoyl]-8-fluoroquinazolin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[[6-(chloromethyl)-2-pyridinyl]methylcarbamoyl]-8-fluoroquinazolin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[[6-(chloromethyl)-2-pyridinyl]methylcarbamoyl]-8-fluoroquinazolin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1nc(C(=O)NCc2cccc(CCl)n2)c2cccc(F)c2n1.
What is the InChIKey of tert-butyl N-[4-[[6-(chloromethyl)-2-pyridinyl]methylcarbamoyl]-8-fluoroquinazolin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The InChIKey is MHFITXUAPJTKKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClFN5O5/c1-25(2,3)37-23(35)33(24(36)38-26(4,5)6)22-31-19-17(11-8-12-18(19)28)20(32-22)21(34)29-14-16-10-7-9-15(13-27)30-16/h7-12H,13-14H2,1-6H3,(H,29,34).
What are the key properties of tert-butyl N-[4-[[6-(chloromethyl)-2-pyridinyl]methylcarbamoyl]-8-fluoroquinazolin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
tert-butyl N-[4-[[6-(chloromethyl)-2-pyridinyl]methylcarbamoyl]-8-fluoroquinazolin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate has a molecular weight of 546.00 g/mol, XLogP of 5.51, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[[6-(chloromethyl)-2-pyridinyl]methylcarbamoyl]-8-fluoroquinazolin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is sourced from PubChem (CID 122444947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).