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

C26H29ClFN5O5 — CID 122444949

IUPACtert-butyl N-[4-[[6-(chloromethyl)-2-pyridinyl]-methylcarbamoyl]-8-fluoroquinazolin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCN(C(=O)c1nc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nc2c(F)cccc12)c1cccc(CCl)n1
InChIInChI=1S/C26H29ClFN5O5/c1-25(2,3)37-23(35)33(24(36)38-26(4,5)6)22-30-19-16(11-9-12-17(19)28)20(31-22)21(34)32(7)18-13-8-10-15(14-27)29-18/h8-13H,14H2,1-7H3
InChIKeyDIBDDUQLCXEWSB-UHFFFAOYSA-N
MW546.00 g/mol
LogP5.86
Rot. Bonds4

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 122444949) 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 CID122444949
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
SMILESCN(C(=O)c1nc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nc2c(F)cccc12)c1cccc(CCl)n1
InChIInChI=1S/C26H29ClFN5O5/c1-25(2,3)37-23(35)33(24(36)38-26(4,5)6)22-30-19-16(11-9-12-17(19)28)20(31-22)21(34)32(7)18-13-8-10-15(14-27)29-18/h8-13H,14H2,1-7H3
InChIKeyDIBDDUQLCXEWSB-UHFFFAOYSA-N
XLogP5.86
TPSA114.82 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.00
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

US10138212, Example 76
CID 122444994
US10138212, Example 79
CID 122485241
2-amino-N-[(3-fluorophenyl)methyl]-N-methylquinazoline-4-carboxamide
CID 25160105
2-amino-N-[(2-fluorophenyl)methyl]-N-methylquinazoline-4-carboxamide
CID 25160243
2-amino-N-[(4-fluorophenyl)methyl]-N-methylquinazoline-4-carboxamide
CID 25160372
[4-(4-Fluorophenyl)piperazin-1-yl]-(2-phenylquinazolin-4-yl)methanone
CID 50938882
Ethyl 4-[4-[4-(dimethylamino)quinazolin-2-yl]-3-fluorobenzoyl]piperazine-1-carboxylate
CID 59213206
[8-Fluoro-4-[[6-(hydroxymethyl)-2-pyridinyl]-methylcarbamoyl]quinazolin-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid
CID 122444923
tert-butyl N-[4-[[6-(chloromethyl)-2-pyridinyl]methylcarbamoyl]-8-fluoroquinazolin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 122444947
tert-butyl N-[8-fluoro-4-[[6-(hydroxymethyl)-2-pyridinyl]-methylcarbamoyl]quinazolin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 134229869
Tert-butyl 4-[2-chloro-7-(2-fluoro-6-methylphenyl)-6-methyl-8-oxopyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate
CID 159482194
Tert-butyl 2-chloro-4-(2,4-difluorophenyl)-8-oxo-5,6-dihydropyrido[3,4-d]pyrimidine-7-carboxylate
CID 177322264

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 122444949) 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 CN(C(=O)c1nc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nc2c(F)cccc12)c1cccc(CCl)n1.
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 DIBDDUQLCXEWSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClFN5O5/c1-25(2,3)37-23(35)33(24(36)38-26(4,5)6)22-30-19-16(11-9-12-17(19)28)20(31-22)21(34)32(7)18-13-8-10-15(14-27)29-18/h8-13H,14H2,1-7H3.
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 5.86, 4 rotatable bonds, 0 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 122444949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).